ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate

C12H14O3S — CID 12955068

IUPACethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1S
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)7-5-9-4-6-10(14-2)8-11(9)16/h4-8,16H,3H2,1-2H3/b7-5+
InChIKeyUMQHCVSCIXFRIF-FNORWQNLSA-N
MW238.31 g/mol
LogP2.56
Rot. Bonds4

About ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate

ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate (PubChem CID 12955068) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
PubChem CID12955068
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1S
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)7-5-9-4-6-10(14-2)8-11(9)16/h4-8,16H,3H2,1-2H3/b7-5+
InChIKeyUMQHCVSCIXFRIF-FNORWQNLSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
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CID 102170407
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
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ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
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CID 166278174
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
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CID 5373781
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate (CID 12955068) is ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC)cc1S.
What is the InChIKey of ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate?
The InChIKey is UMQHCVSCIXFRIF-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-15-12(13)7-5-9-4-6-10(14-2)8-11(9)16/h4-8,16H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate?
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 12955068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).