3-methyl-3-sulfanylcyclohexan-1-one

C7H12OS — CID 86138947

IUPAC3-methyl-3-sulfanylcyclohexan-1-one
SMILESCC1(S)CCCC(=O)C1
InChIInChI=1S/C7H12OS/c1-7(9)4-2-3-6(8)5-7/h9H,2-5H2,1H3
InChIKeyBSZPMWVKDQUEKF-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.82
Rot. Bonds

About 3-methyl-3-sulfanylcyclohexan-1-one

3-methyl-3-sulfanylcyclohexan-1-one (PubChem CID 86138947) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-methyl-3-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-3-sulfanylcyclohexan-1-one
PubChem CID86138947
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-methyl-3-sulfanylcyclohexan-1-one
SMILESCC1(S)CCCC(=O)C1
InChIInChI=1S/C7H12OS/c1-7(9)4-2-3-6(8)5-7/h9H,2-5H2,1H3
InChIKeyBSZPMWVKDQUEKF-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanylcyclohexan-1-one?
The IUPAC name of 3-methyl-3-sulfanylcyclohexan-1-one (CID 86138947) is 3-methyl-3-sulfanylcyclohexan-1-one.
What is the SMILES notation for 3-methyl-3-sulfanylcyclohexan-1-one?
The canonical SMILES for 3-methyl-3-sulfanylcyclohexan-1-one is CC1(S)CCCC(=O)C1.
What is the InChIKey of 3-methyl-3-sulfanylcyclohexan-1-one?
The InChIKey is BSZPMWVKDQUEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7(9)4-2-3-6(8)5-7/h9H,2-5H2,1H3.
What are the key properties of 3-methyl-3-sulfanylcyclohexan-1-one?
3-methyl-3-sulfanylcyclohexan-1-one has a molecular weight of 144.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanylcyclohexan-1-one is sourced from PubChem (CID 86138947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).