4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one

C9H16O2S — CID 58562746

IUPAC4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one
SMILESCSCC(O)C1CCC(=O)CC1
InChIInChI=1S/C9H16O2S/c1-12-6-9(11)7-2-4-8(10)5-3-7/h7,9,11H,2-6H2,1H3
InChIKeyXKFSDIFWFODLQA-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.47
Rot. Bonds3

About 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one

4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one (PubChem CID 58562746) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one
PubChem CID58562746
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one
SMILESCSCC(O)C1CCC(=O)CC1
InChIInChI=1S/C9H16O2S/c1-12-6-9(11)7-2-4-8(10)5-3-7/h7,9,11H,2-6H2,1H3
InChIKeyXKFSDIFWFODLQA-UHFFFAOYSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one?
The IUPAC name of 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one (CID 58562746) is 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one?
The canonical SMILES for 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one is CSCC(O)C1CCC(=O)CC1.
What is the InChIKey of 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one?
The InChIKey is XKFSDIFWFODLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-12-6-9(11)7-2-4-8(10)5-3-7/h7,9,11H,2-6H2,1H3.
What are the key properties of 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one?
4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylsulfanylethyl)cyclohexan-1-one is sourced from PubChem (CID 58562746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).