(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one

C13H16O2S — CID 11118048

IUPAC(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(S(=O)c2ccccc2)C(=O)C1
InChIInChI=1S/C13H16O2S/c1-10-7-8-13(12(14)9-10)16(15)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13?,16?/m1/s1
InChIKeyIOEXQTWDEVPGTC-NBZBQWRSSA-N
MW236.34 g/mol
LogP2.55
Rot. Bonds2

About (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one

(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one (PubChem CID 11118048) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one
PubChem CID11118048
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(S(=O)c2ccccc2)C(=O)C1
InChIInChI=1S/C13H16O2S/c1-10-7-8-13(12(14)9-10)16(15)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13?,16?/m1/s1
InChIKeyIOEXQTWDEVPGTC-NBZBQWRSSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one?
The IUPAC name of (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one (CID 11118048) is (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one.
What is the SMILES notation for (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one?
The canonical SMILES for (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one is C[C@@H]1CCC(S(=O)c2ccccc2)C(=O)C1.
What is the InChIKey of (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one?
The InChIKey is IOEXQTWDEVPGTC-NBZBQWRSSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10-7-8-13(12(14)9-10)16(15)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13?,16?/m1/s1.
What are the key properties of (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one?
(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 11118048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).