3,3,5-trimethyl-5-sulfanylcyclohexan-1-one

C9H16OS — CID 59102112

IUPAC3,3,5-trimethyl-5-sulfanylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(S)C1
InChIInChI=1S/C9H16OS/c1-8(2)4-7(10)5-9(3,11)6-8/h11H,4-6H2,1-3H3
InChIKeyWOVWQLMQXCCHQC-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds

About 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one

3,3,5-trimethyl-5-sulfanylcyclohexan-1-one (PubChem CID 59102112) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3,3,5-trimethyl-5-sulfanylcyclohexan-1-one
PubChem CID59102112
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3,3,5-trimethyl-5-sulfanylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(S)C1
InChIInChI=1S/C9H16OS/c1-8(2)4-7(10)5-9(3,11)6-8/h11H,4-6H2,1-3H3
InChIKeyWOVWQLMQXCCHQC-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.45
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 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one?
The IUPAC name of 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one (CID 59102112) is 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one.
What is the SMILES notation for 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one?
The canonical SMILES for 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one is CC1(C)CC(=O)CC(C)(S)C1.
What is the InChIKey of 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one?
The InChIKey is WOVWQLMQXCCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)4-7(10)5-9(3,11)6-8/h11H,4-6H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one?
3,3,5-trimethyl-5-sulfanylcyclohexan-1-one has a molecular weight of 172.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-sulfanylcyclohexan-1-one is sourced from PubChem (CID 59102112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).