2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid

C15H20O2S — CID 63098103

IUPAC2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CSC2CCCCC2C(=O)O)c1
InChIInChI=1S/C15H20O2S/c1-11-5-4-6-12(9-11)10-18-14-8-3-2-7-13(14)15(16)17/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyYZWIDDWHADSCMA-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid

2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 63098103) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
PubChem CID63098103
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CSC2CCCCC2C(=O)O)c1
InChIInChI=1S/C15H20O2S/c1-11-5-4-6-12(9-11)10-18-14-8-3-2-7-13(14)15(16)17/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyYZWIDDWHADSCMA-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanylcyclopentane-1-carboxylic acid
CID 56618093
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91654759
2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
N-[(3-methylphenyl)methyl]cyclopentanamine;oxalic acid
CID 163327213
1-[2-(aminomethyl)cyclohexyl]-2-(3-methylphenyl)ethanone
CID 116584625
1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 79635876
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
2-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818390

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid (CID 63098103) is 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid is Cc1cccc(CSC2CCCCC2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is YZWIDDWHADSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-5-4-6-12(9-11)10-18-14-8-3-2-7-13(14)15(16)17/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63098103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).