Home > Compound List > Compound details
81321-10-0 molecular structure
click picture or here to close

methyl 3-isothiocyanatothiophene-2-carboxylate

ChemBase ID: 259025
Molecular Formular: C7H5NO2S2
Molecular Mass: 199.2501
Monoisotopic Mass: 198.97617041
SMILES and InChIs

SMILES:
c1(c(N=C=S)ccs1)C(=O)OC
Canonical SMILES:
S=C=Nc1ccsc1C(=O)OC
InChI:
InChI=1S/C7H5NO2S2/c1-10-7(9)6-5(8-4-11)2-3-12-6/h2-3H,1H3
InChIKey:
RKBLURUDWDTMOB-UHFFFAOYSA-N

Cite this record

CBID:259025 http://www.chembase.cn/molecule-259025.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-isothiocyanatothiophene-2-carboxylate
IUPAC Traditional name
methyl 3-isothiocyanatothiophene-2-carboxylate
Synonyms
methyl 3-isothiocyanatothiophene-2-carboxylate
CAS Number
81321-10-0
MDL Number
MFCD00052589
PubChem SID
164314935
PubChem CID
2777461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-42575 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9114294  LogD (pH = 7.4) 2.9114294 
Log P 2.9114294  Molar Refractivity 52.0361 cm3
Polarizability 19.166286 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
53 - 55°C expand Show data source
Hydrophobicity(logP)
3.327 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle