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90843-37-1 molecular structure
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methyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate

ChemBase ID: 172768
Molecular Formular: C10H10O2S
Molecular Mass: 194.2502
Monoisotopic Mass: 194.04015056
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C/C(=O)OC)S
Canonical SMILES:
COC(=O)/C=C/c1ccc(cc1)S
InChI:
InChI=1S/C10H10O2S/c1-12-10(11)7-4-8-2-5-9(13)6-3-8/h2-7,13H,1H3/b7-4+
InChIKey:
PTHBLFORUKMDES-QPJJXVBHSA-N

Cite this record

CBID:172768 http://www.chembase.cn/molecule-172768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
IUPAC Traditional name
methyl (2E)-3-(4-sulfanylphenyl)prop-2-enoate
Synonyms
3-(4-Mercaptophenyl)-2-propenoic Acid Methyl Ester
p-Mercapto-cinnamic Acid Methyl Ester
4-Mercaptocinnamic Acid Methyl Ester
CAS Number
90843-37-1
PubChem SID
164228678
PubChem CID
6241414

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M252660 external link Add to cart
PubChem 6241414 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 6241414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2408185  H Acceptors
H Donor LogD (pH = 5.5) 2.5389864 
LogD (pH = 7.4) 1.6079471  Log P 2.6085207 
Molar Refractivity 55.8388 cm3 Polarizability 21.326946 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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