3-(4-cyclohexylphenyl)sulfanylpropanoic acid

C15H20O2S — CID 116852839

IUPAC3-(4-cyclohexylphenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C15H20O2S/c16-15(17)10-11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,16,17)
InChIKeyKDXDNHWOCFPNMN-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.30
Rot. Bonds5

About 3-(4-cyclohexylphenyl)sulfanylpropanoic acid

3-(4-cyclohexylphenyl)sulfanylpropanoic acid (PubChem CID 116852839) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)sulfanylpropanoic acid
PubChem CID116852839
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-(4-cyclohexylphenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C15H20O2S/c16-15(17)10-11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,16,17)
InChIKeyKDXDNHWOCFPNMN-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-cyclohexylphenyl)sulfanylpropanoic acid (CID 116852839) is 3-(4-cyclohexylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-cyclohexylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-cyclohexylphenyl)sulfanylpropanoic acid is O=C(O)CCSc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-(4-cyclohexylphenyl)sulfanylpropanoic acid?
The InChIKey is KDXDNHWOCFPNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c16-15(17)10-11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,16,17).
What are the key properties of 3-(4-cyclohexylphenyl)sulfanylpropanoic acid?
3-(4-cyclohexylphenyl)sulfanylpropanoic acid has a molecular weight of 264.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).