2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid

C16H20O3S — CID 79325903

IUPAC2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)CC1SC1COC1
InChIInChI=1S/C16H20O3S/c17-16(18)14-7-6-12(11-4-2-1-3-5-11)8-15(14)20-13-9-19-10-13/h1-5,12-15H,6-10H2,(H,17,18)
InChIKeyYEFHUSQAZJXZBP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.16
Rot. Bonds4

About 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid

2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid (PubChem CID 79325903) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
PubChem CID79325903
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)CC1SC1COC1
InChIInChI=1S/C16H20O3S/c17-16(18)14-7-6-12(11-4-2-1-3-5-11)8-15(14)20-13-9-19-10-13/h1-5,12-15H,6-10H2,(H,17,18)
InChIKeyYEFHUSQAZJXZBP-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
2-butan-2-ylsulfanyl-4-phenylcyclohexane-1-carboxylic acid
CID 63097716
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
4-phenyloxetane-2-carboxylic acid
CID 20744932
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
2-[methyl(propyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63066865
2-(3-methylcyclohexyl)sulfanyl-4-phenylcyclohexan-1-amine
CID 64632216
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(2-cyclohexylsulfanyl-4-phenylcyclohexyl)methanamine
CID 63404643
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
benzene;cyclopropylbenzene
CID 144638417
2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996671

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid (CID 79325903) is 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccccc2)CC1SC1COC1.
What is the InChIKey of 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid?
The InChIKey is YEFHUSQAZJXZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-16(18)14-7-6-12(11-4-2-1-3-5-11)8-15(14)20-13-9-19-10-13/h1-5,12-15H,6-10H2,(H,17,18).
What are the key properties of 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid?
2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79325903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).