2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid

C17H24O2S — CID 63097716

IUPAC2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CC(c2ccccc2)CCC1C(=O)O
InChIInChI=1S/C17H24O2S/c1-3-12(2)20-16-11-14(9-10-15(16)17(18)19)13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyTUITVMHYLVEPMM-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.56
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid

2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid (PubChem CID 63097716) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
PubChem CID63097716
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CC(c2ccccc2)CCC1C(=O)O
InChIInChI=1S/C17H24O2S/c1-3-12(2)20-16-11-14(9-10-15(16)17(18)19)13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11H2,1-2H3,(H,18,19)
InChIKeyTUITVMHYLVEPMM-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-butan-2-ylsulfanyl-4-phenylcyclohexyl)methanamine
CID 43530007
2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
CID 79325903
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
2-butan-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 63100313
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
2-[methyl(propyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63066865
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
3-methyl-1-(3-phenylcyclopentyl)butan-2-one
CID 155207615
4-phenyl-2-propan-2-ylsulfanyl-N-propylcyclohexan-1-amine
CID 64633246
(3-methylcyclopentyl)benzene;propane
CID 142973096
2-(1-aminopropan-2-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80997344
2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996671

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid (CID 63097716) is 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid is CCC(C)SC1CC(c2ccccc2)CCC1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid?
The InChIKey is TUITVMHYLVEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-12(2)20-16-11-14(9-10-15(16)17(18)19)13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid?
2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid has a molecular weight of 292.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63097716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).