3-methylsulfinylcyclohexan-1-one

C7H12O2S — CID 64722829

IUPAC3-methylsulfinylcyclohexan-1-one
SMILESCS(=O)C1CCCC(=O)C1
InChIInChI=1S/C7H12O2S/c1-10(9)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3
InChIKeyNVVGCESHPZUJKR-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.88
Rot. Bonds1

About 3-methylsulfinylcyclohexan-1-one

3-methylsulfinylcyclohexan-1-one (PubChem CID 64722829) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-methylsulfinylcyclohexan-1-one.

Molecular Properties

Compound Name3-methylsulfinylcyclohexan-1-one
PubChem CID64722829
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-methylsulfinylcyclohexan-1-one
SMILESCS(=O)C1CCCC(=O)C1
InChIInChI=1S/C7H12O2S/c1-10(9)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3
InChIKeyNVVGCESHPZUJKR-UHFFFAOYSA-N
XLogP0.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylcyclohexan-1-one?
The IUPAC name of 3-methylsulfinylcyclohexan-1-one (CID 64722829) is 3-methylsulfinylcyclohexan-1-one.
What is the SMILES notation for 3-methylsulfinylcyclohexan-1-one?
The canonical SMILES for 3-methylsulfinylcyclohexan-1-one is CS(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-methylsulfinylcyclohexan-1-one?
The InChIKey is NVVGCESHPZUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-10(9)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3.
What are the key properties of 3-methylsulfinylcyclohexan-1-one?
3-methylsulfinylcyclohexan-1-one has a molecular weight of 160.24 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylcyclohexan-1-one is sourced from PubChem (CID 64722829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).