5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine

C10H16S3 — CID 131752315

IUPAC5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine
SMILESCC(C)=CCCC1=CCSSSC1
InChIInChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3
InChIKeySKNZXXPBLPEMIO-UHFFFAOYSA-N
MW232.44 g/mol
LogP4.70
Rot. Bonds3

About 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine

5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine (PubChem CID 131752315) has the molecular formula C10H16S3 and a molecular weight of 232.44 g/mol. Its IUPAC name is 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine.

Molecular Properties

Compound Name5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine
PubChem CID131752315
Molecular FormulaC10H16S3
Molecular Weight232.44 g/mol
Exact Mass232.04
IUPAC Name5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine
SMILESCC(C)=CCCC1=CCSSSC1
InChIInChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3
InChIKeySKNZXXPBLPEMIO-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine 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-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine?
The IUPAC name of 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine (CID 131752315) is 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine.
What is the SMILES notation for 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine?
The canonical SMILES for 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine is CC(C)=CCCC1=CCSSSC1.
What is the InChIKey of 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine?
The InChIKey is SKNZXXPBLPEMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine?
5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine has a molecular weight of 232.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine is sourced from PubChem (CID 131752315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).