2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid

C13H16O2S — CID 117033547

IUPAC2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCC(C)c1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C13H16O2S/c1-8(2)9-3-5-10(6-4-9)16-12-7-11(12)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)
InChIKeyFMEKLSBCDREFGT-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid

2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 117033547) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID117033547
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCC(C)c1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C13H16O2S/c1-8(2)9-3-5-10(6-4-9)16-12-7-11(12)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)
InChIKeyFMEKLSBCDREFGT-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529806
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
2-[amino-(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938559
2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977341
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
CID 63529485

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid (CID 117033547) is 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid is CC(C)c1ccc(SC2CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is FMEKLSBCDREFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8(2)9-3-5-10(6-4-9)16-12-7-11(12)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid?
2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 117033547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).