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98886-44-3 molecular structure
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ethyl (butan-2-ylsulfanyl)(2-oxo-1,3-thiazolidin-3-yl)phosphinate

ChemBase ID: 156962
Molecular Formular: C9H18NO3PS2
Molecular Mass: 283.347881
Monoisotopic Mass: 283.04657207
SMILES and InChIs

SMILES:
CCC(C)SP(=O)(N1CCSC1=O)OCC
Canonical SMILES:
CCOP(=O)(N1CCSC1=O)SC(CC)C
InChI:
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
InChIKey:
DUFVKSUJRWYZQP-UHFFFAOYSA-N

Cite this record

CBID:156962 http://www.chembase.cn/molecule-156962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (butan-2-ylsulfanyl)(2-oxo-1,3-thiazolidin-3-yl)phosphinate
IUPAC Traditional name
fosthiazate
Synonyms
O-Ethyl S-(1-methylpropyl) 2-oxo-3-thiazolidinylphosphonothioate
S-sec-Butyl O-ethyl 2-oxo-3-thiazolidinylphosphonothioate
Fosthiazate
S-仲丁基-O-乙基-2-氧代-3-噻唑烷基硫代膦酸酯
O-乙基-S-(1-甲基丙基)-2-氧代-3-噻唑烷基硫代膦酸酯
噻唑磷
CAS Number
98886-44-3
MDL Number
MFCD00274595
PubChem SID
24860886
162251099
PubChem CID
91758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34099 external link Add to cart Please log in.
Data Source Data ID
PubChem 91758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4377694  LogD (pH = 7.4) 2.4377694 
Log P 2.4377694  Molar Refractivity 70.6791 cm3
Polarizability 28.054783 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
TB1707000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
21-23/25-39-41-43-50/53 expand Show data source
Safety Statements
53-25-26-39-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H317-H331-H410 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Supplemental Hazard Statements
Toxic by eye contact. expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C9H18NO3PS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34099 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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