4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid

C13H16O2S — CID 125469051

IUPAC4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
SMILESCCSc1c(C2CC2)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O2S/c1-3-16-12-8(2)10(13(14)15)6-7-11(12)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyKQVAWZUSGPIHLK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.68
Rot. Bonds4

About 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid

4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid (PubChem CID 125469051) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
PubChem CID125469051
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
SMILESCCSc1c(C2CC2)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O2S/c1-3-16-12-8(2)10(13(14)15)6-7-11(12)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyKQVAWZUSGPIHLK-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid (CID 125469051) is 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid is CCSc1c(C2CC2)ccc(C(=O)O)c1C.
What is the InChIKey of 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid?
The InChIKey is KQVAWZUSGPIHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-16-12-8(2)10(13(14)15)6-7-11(12)9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid?
4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 125469051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).