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338409-77-1 molecular structure
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2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid

ChemBase ID: 41019
Molecular Formular: C12H15NO5S
Molecular Mass: 285.3162
Monoisotopic Mass: 285.06709359
SMILES and InChIs

SMILES:
c1c(c(ccc1NC(=O)CSCC(=O)O)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)NC(=O)CSCC(=O)O
InChI:
InChI=1S/C12H15NO5S/c1-17-9-4-3-8(5-10(9)18-2)13-11(14)6-19-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey:
ABSOBMMWOOEQOJ-UHFFFAOYSA-N

Cite this record

CBID:41019 http://www.chembase.cn/molecule-41019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid
IUPAC Traditional name
({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid
Synonyms
2-{[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}acetic acid
2-{[2-(3,4-Dimethoxyanilino)-2-oxoethyl]-sulfanyl}acetic acid
CAS Number
338409-77-1
MDL Number
MFCD00202285
PubChem SID
162045782
PubChem CID
2814894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2814894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4237013  H Acceptors
H Donor LogD (pH = 5.5) -1.389055 
LogD (pH = 7.4) -2.7209644  Log P 0.6758377 
Molar Refractivity 72.5598 cm3 Polarizability 27.601568 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128 - 130 °C expand Show data source
128-130°C 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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