trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one

C15H20OS — CID 25180218

IUPACtrans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
SMILESC[C@@H]1CCCC(=O)[C@@]1(C)CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-12-7-6-10-14(16)15(12,2)11-17-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyFCUMODBUBGXUAX-DOMZBBRYSA-N
MW248.39 g/mol
LogP4.17
Rot. Bonds3

About trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one

trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one (PubChem CID 25180218) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
PubChem CID25180218
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Nametrans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
SMILESC[C@@H]1CCCC(=O)[C@@]1(C)CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-12-7-6-10-14(16)15(12,2)11-17-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyFCUMODBUBGXUAX-DOMZBBRYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
CID 10035179
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
(Z,3R,4R)-N-methoxy-3,4-dimethyl-3-(phenylsulfanylmethyl)oxolan-2-imine
CID 177457344
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
2-amino-2,3-dimethylcyclohexan-1-one
CID 141130912
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130625
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
CID 177427395
cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
CID 101485696
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one (CID 25180218) is trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one is C[C@@H]1CCCC(=O)[C@@]1(C)CSc1ccccc1.
What is the InChIKey of trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one?
The InChIKey is FCUMODBUBGXUAX-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-7-6-10-14(16)15(12,2)11-17-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one?
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one is sourced from PubChem (CID 25180218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).