(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid

C13H16O2S — CID 70957116

IUPAC(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid
SMILESC/C=C(/CC(=O)O)SC(C)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-3-12(9-13(14)15)16-10(2)11-7-5-4-6-8-11/h3-8,10H,9H2,1-2H3,(H,14,15)/b12-3-
InChIKeyIHAAFJVHQYLSJC-BASWHVEKSA-N
MW236.34 g/mol
LogP3.86
Rot. Bonds5

About (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid

(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid (PubChem CID 70957116) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid
PubChem CID70957116
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid
SMILESC/C=C(/CC(=O)O)SC(C)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-3-12(9-13(14)15)16-10(2)11-7-5-4-6-8-11/h3-8,10H,9H2,1-2H3,(H,14,15)/b12-3-
InChIKeyIHAAFJVHQYLSJC-BASWHVEKSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[(1S)-1-phenylethyl]decanamide
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3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
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S-[1-(4-methylphenyl)ethyl] benzenecarbothioate
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3-(benzhydrylamino)-4-methylpentanoic acid
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[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
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cumene;octanoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid?
The IUPAC name of (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid (CID 70957116) is (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid.
What is the SMILES notation for (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid?
The canonical SMILES for (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid is C/C=C(/CC(=O)O)SC(C)c1ccccc1.
What is the InChIKey of (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid?
The InChIKey is IHAAFJVHQYLSJC-BASWHVEKSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-12(9-13(14)15)16-10(2)11-7-5-4-6-8-11/h3-8,10H,9H2,1-2H3,(H,14,15)/b12-3-.
What are the key properties of (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid?
(Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-phenylethylsulfanyl)pent-3-enoic acid is sourced from PubChem (CID 70957116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).