2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid

C14H16O2S — CID 4961932

IUPAC2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid
SMILESCc1ccc(SC2=C(C(=O)O)CCCC2)cc1
InChIInChI=1S/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyMFHATTUTORSNSJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid

2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid (PubChem CID 4961932) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid
PubChem CID4961932
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid
SMILESCc1ccc(SC2=C(C(=O)O)CCCC2)cc1
InChIInChI=1S/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyMFHATTUTORSNSJ-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid (CID 4961932) is 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid is Cc1ccc(SC2=C(C(=O)O)CCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid?
The InChIKey is MFHATTUTORSNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid?
2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid has a molecular weight of 248.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 4961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).