1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid

C12H12O2S — CID 65353087

IUPAC1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC=CC1
InChIInChI=1S/C12H12O2S/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h1-7H,8-9H2,(H,13,14)
InChIKeySFOXFGDHOLIEMM-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.95
Rot. Bonds3

About 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid

1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid (PubChem CID 65353087) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
PubChem CID65353087
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC=CC1
InChIInChI=1S/C12H12O2S/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h1-7H,8-9H2,(H,13,14)
InChIKeySFOXFGDHOLIEMM-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82236617
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61344749
1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
4-hydroxy-1-(1-phenylsulfanylcyclopentanecarbonyl)piperidine-4-carboxylic acid
CID 119251216
3-(4-fluorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035166
[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
CID 14968769
3-(3-chlorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035195
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66040392

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid (CID 65353087) is 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid is O=C(O)C1(Sc2ccccc2)CC=CC1.
What is the InChIKey of 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is SFOXFGDHOLIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h1-7H,8-9H2,(H,13,14).
What are the key properties of 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid?
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).