2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid

C16H22O2S — CID 7021416

IUPAC2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
SMILESCc1ccc(CSC2(CC(=O)O)CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-13-5-7-14(8-6-13)12-19-16(11-15(17)18)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyKNKPWPSQGOXVDF-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.41
Rot. Bonds5

About 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid

2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid (PubChem CID 7021416) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
PubChem CID7021416
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
SMILESCc1ccc(CSC2(CC(=O)O)CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-13-5-7-14(8-6-13)12-19-16(11-15(17)18)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyKNKPWPSQGOXVDF-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid (CID 7021416) is 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid is Cc1ccc(CSC2(CC(=O)O)CCCCC2)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The InChIKey is KNKPWPSQGOXVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-13-5-7-14(8-6-13)12-19-16(11-15(17)18)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid has a molecular weight of 278.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid is sourced from PubChem (CID 7021416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).