5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione

C10H16O2S — CID 154149078

IUPAC5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCSCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C10H16O2S/c1-13-4-2-3-8-5-9(11)7-10(12)6-8/h8H,2-7H2,1H3
InChIKeySGZXCDLTQCJGOR-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.07
Rot. Bonds4

About 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione

5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione (PubChem CID 154149078) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
PubChem CID154149078
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCSCCCC1CC(=O)CC(=O)C1
InChIInChI=1S/C10H16O2S/c1-13-4-2-3-8-5-9(11)7-10(12)6-8/h8H,2-7H2,1H3
InChIKeySGZXCDLTQCJGOR-UHFFFAOYSA-N
XLogP2.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione 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 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione (CID 154149078) is 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione is CSCCCC1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione?
The InChIKey is SGZXCDLTQCJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-13-4-2-3-8-5-9(11)7-10(12)6-8/h8H,2-7H2,1H3.
What are the key properties of 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione?
5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione has a molecular weight of 200.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 154149078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).