4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid

C16H22O2S — CID 81021281

IUPAC4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(CCSc2ccccc2)C1
InChIInChI=1S/C16H22O2S/c1-12-7-8-15(16(17)18)13(11-12)9-10-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,17,18)
InChIKeySEJVYIZXZCZGOV-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.31
Rot. Bonds5

About 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid

4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid (PubChem CID 81021281) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid
PubChem CID81021281
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(CCSc2ccccc2)C1
InChIInChI=1S/C16H22O2S/c1-12-7-8-15(16(17)18)13(11-12)9-10-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,17,18)
InChIKeySEJVYIZXZCZGOV-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid (CID 81021281) is 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(CCSc2ccccc2)C1.
What is the InChIKey of 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is SEJVYIZXZCZGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-7-8-15(16(17)18)13(11-12)9-10-19-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid?
4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 278.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylsulfanylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).