(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one

C14H18O2S — CID 10243850

IUPAC(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one
SMILESCC1C[C@@H](C)CC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-10-8-11(2)14(13(15)9-10)17(16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/t10-,11?,14?,17?/m1/s1
InChIKeyMSFJZLVZCZGIRW-SIUGCAHRSA-N
MW250.36 g/mol
LogP2.80
Rot. Bonds2

About (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one

(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one (PubChem CID 10243850) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one
PubChem CID10243850
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one
SMILESCC1C[C@@H](C)CC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-10-8-11(2)14(13(15)9-10)17(16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/t10-,11?,14?,17?/m1/s1
InChIKeyMSFJZLVZCZGIRW-SIUGCAHRSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one?
The IUPAC name of (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one (CID 10243850) is (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one is CC1C[C@@H](C)CC(=O)C1S(=O)c1ccccc1.
What is the InChIKey of (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one?
The InChIKey is MSFJZLVZCZGIRW-SIUGCAHRSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-8-11(2)14(13(15)9-10)17(16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/t10-,11?,14?,17?/m1/s1.
What are the key properties of (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one?
(5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one has a molecular weight of 250.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(benzenesulfinyl)-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 10243850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).