3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

C14H24OS — CID 70498829

IUPAC3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCSC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h7,11,13H,6,8-9H2,1-5H3
InChIKeyPACWBAOHWJASME-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.08
Rot. Bonds4

About 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 70498829) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID70498829
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCSC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h7,11,13H,6,8-9H2,1-5H3
InChIKeyPACWBAOHWJASME-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 70498829) is 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is CSC(C)CC(=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is PACWBAOHWJASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h7,11,13H,6,8-9H2,1-5H3.
What are the key properties of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 240.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 70498829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).