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67385-09-5 molecular structure
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tert-butyl N-(2-sulfanylethyl)carbamate

ChemBase ID: 151362
Molecular Formular: C7H15NO2S
Molecular Mass: 177.2645
Monoisotopic Mass: 177.08234973
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCS
Canonical SMILES:
SCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9)
InChIKey:
GSJJCZSHYJNRPN-UHFFFAOYSA-N

Cite this record

CBID:151362 http://www.chembase.cn/molecule-151362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-sulfanylethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-sulfanylethyl)carbamate
Synonyms
tert-Butyl N-(2-mercaptoethyl)carbamate
2-(Boc-amino)ethanethiol
tert-butyl N-(2-sulfanylethyl)carbamate
N-(2-巯乙基)氨基甲酸叔丁酯
2-(BOC-氨基)乙硫醇
CAS Number
67385-09-5
MDL Number
MFCD00274335
Beilstein Number
2243173
PubChem SID
24849276
162245516
24869348
PubChem CID
3017761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3017761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.070652  H Acceptors
H Donor LogD (pH = 5.5) 1.2719876 
LogD (pH = 7.4) 1.271139  Log P 1.2719984 
Molar Refractivity 47.2667 cm3 Polarizability 18.598455 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
68 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.049 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.474(lit.) expand Show data source
n20/D 1.475 expand Show data source
Hydrophobicity(logP)
1.556 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
HSCH2CH2NHCO2C(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 458910 external link
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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