Home > Compound List > Compound details
58089-25-1 molecular structure
click picture or here to close

2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 124219
Molecular Formular: C8H6N2O2S
Molecular Mass: 194.21044
Monoisotopic Mass: 194.01499844
SMILES and InChIs

SMILES:
c1(=S)[nH]c2c([nH]1)ccc(C(=O)O)c2
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c(=S)[nH]2
InChI:
InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey:
DCRZVUIGGYMOBI-UHFFFAOYSA-N

Cite this record

CBID:124219 http://www.chembase.cn/molecule-124219.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
2-sulfanylidene-1,3-dihydro-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
2-thioxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid
CAS Number
58089-25-1
MDL Number
MFCD01233170
PubChem SID
162218572
PubChem CID
703333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 703333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0437784  H Acceptors
H Donor LogD (pH = 5.5) 0.22441074 
LogD (pH = 7.4) -1.5146842  Log P 1.6928618 
Molar Refractivity 55.2419 cm3 Polarizability 19.47757 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.431 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