3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid

C10H10O2S — CID 73178070

IUPAC3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
SMILESCc1ccc(S)c(C=CC(=O)O)c1
InChIInChI=1S/C10H10O2S/c1-7-2-4-9(13)8(6-7)3-5-10(11)12/h2-6,13H,1H3,(H,11,12)
InChIKeyMUQBPFIPXCZMLV-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.38
Rot. Bonds2

About 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid

3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid (PubChem CID 73178070) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
PubChem CID73178070
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
SMILESCc1ccc(S)c(C=CC(=O)O)c1
InChIInChI=1S/C10H10O2S/c1-7-2-4-9(13)8(6-7)3-5-10(11)12/h2-6,13H,1H3,(H,11,12)
InChIKeyMUQBPFIPXCZMLV-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
CID 134617122
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
CID 118808172
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
CID 134615397
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid (CID 73178070) is 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid is Cc1ccc(S)c(C=CC(=O)O)c1.
What is the InChIKey of 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid?
The InChIKey is MUQBPFIPXCZMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-7-2-4-9(13)8(6-7)3-5-10(11)12/h2-6,13H,1H3,(H,11,12).
What are the key properties of 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid?
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid has a molecular weight of 194.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 73178070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).