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4649-06-3 molecular structure
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6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid

ChemBase ID: 13808
Molecular Formular: C9H13NO3S2
Molecular Mass: 247.33442
Monoisotopic Mass: 247.03368528
SMILES and InChIs

SMILES:
N1(C(=O)CSC1=S)CCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCN1C(=O)CSC1=S
InChI:
InChI=1S/C9H13NO3S2/c11-7-6-15-9(14)10(7)5-3-1-2-4-8(12)13/h1-6H2,(H,12,13)
InChIKey:
IRBFCXHIPZRVJO-UHFFFAOYSA-N

Cite this record

CBID:13808 http://www.chembase.cn/molecule-13808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid
IUPAC Traditional name
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid
Synonyms
6-(4-Oxo-2-thioxo-thiazolidin-3-yl)-hexanoic acid
CAS Number
4649-06-3
MDL Number
MFCD00449878
PubChem SID
160977115
PubChem CID
78379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.438147  H Acceptors
H Donor LogD (pH = 5.5) 0.63208014 
LogD (pH = 7.4) -1.1297299  Log P 1.728576 
Molar Refractivity 63.1682 cm3 Polarizability 24.86923 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85 - 87°C expand Show data source
Hydrophobicity(logP)
0.604 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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