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MFCD12092330 molecular structure
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methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate

ChemBase ID: 270322
Molecular Formular: C10H13NO2S
Molecular Mass: 211.28072
Monoisotopic Mass: 211.06669966
SMILES and InChIs

SMILES:
C(=O)(OC)CSCc1cc(N)ccc1
Canonical SMILES:
COC(=O)CSCc1cccc(c1)N
InChI:
InChI=1S/C10H13NO2S/c1-13-10(12)7-14-6-8-3-2-4-9(11)5-8/h2-5H,6-7,11H2,1H3
InChIKey:
UXMVKLXTXBFPMT-UHFFFAOYSA-N

Cite this record

CBID:270322 http://www.chembase.cn/molecule-270322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate
IUPAC Traditional name
methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate
Synonyms
methyl 2-{[(3-aminophenyl)methyl]sulfanyl}acetate
MDL Number
MFCD12092330
PubChem SID
164326232
PubChem CID
43617933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69135 external link Add to cart Please log in.
Data Source Data ID
PubChem 43617933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3062435  LogD (pH = 7.4) 1.3276128 
Log P 1.3278922  Molar Refractivity 59.2552 cm3
Polarizability 22.663572 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.222 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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