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

C17H24O2S — CID 14523673

IUPAC2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
SMILESCc1ccc(CSC2(CC(=O)O)CCC(C)CC2)cc1
InChIInChI=1S/C17H24O2S/c1-13-3-5-15(6-4-13)12-20-17(11-16(18)19)9-7-14(2)8-10-17/h3-6,14H,7-12H2,1-2H3,(H,18,19)
InChIKeyQXUQOPLXGKHBJM-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.65
Rot. Bonds5

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

2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid (PubChem CID 14523673) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
PubChem CID14523673
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
SMILESCc1ccc(CSC2(CC(=O)O)CCC(C)CC2)cc1
InChIInChI=1S/C17H24O2S/c1-13-3-5-15(6-4-13)12-20-17(11-16(18)19)9-7-14(2)8-10-17/h3-6,14H,7-12H2,1-2H3,(H,18,19)
InChIKeyQXUQOPLXGKHBJM-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid
CID 7021416
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 62527500
2-[1-[(4-methylphenyl)methyl]cyclopropyl]acetic acid
CID 22978374
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 63767805
N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 47005023
2-[1-(benzylamino)-4-methylcyclohexyl]acetic acid
CID 83693626
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
2-[(1R,3R)-1-benzyl-3-methylcyclopentyl]acetic acid
CID 58626987
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014305
1-[4-(4-methylcyclohexyl)phenyl]-2-(4-methylphenyl)ethanone
CID 59938752
1-methyl-4-[4-methyl-1-(4-methylphenyl)cyclohexyl]benzene
CID 54434064
4-hydroxy-1-[(4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 112745348

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid (CID 14523673) is 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid is Cc1ccc(CSC2(CC(=O)O)CCC(C)CC2)cc1.
What is the InChIKey of 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
The InChIKey is QXUQOPLXGKHBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13-3-5-15(6-4-13)12-20-17(11-16(18)19)9-7-14(2)8-10-17/h3-6,14H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid?
2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid has a molecular weight of 292.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(4-methylphenyl)methylsulfanyl]cyclohexyl]acetic acid is sourced from PubChem (CID 14523673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).