4-(3-methylbut-2-en-2-yl)thiane

C10H18S — CID 167143172

IUPAC4-(3-methylbut-2-en-2-yl)thiane
SMILESCC(C)=C(C)C1CCSCC1
InChIInChI=1S/C10H18S/c1-8(2)9(3)10-4-6-11-7-5-10/h10H,4-7H2,1-3H3
InChIKeyOLTZHJMWKZRPMU-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.49
Rot. Bonds1

About 4-(3-methylbut-2-en-2-yl)thiane

4-(3-methylbut-2-en-2-yl)thiane (PubChem CID 167143172) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 4-(3-methylbut-2-en-2-yl)thiane.

Molecular Properties

Compound Name4-(3-methylbut-2-en-2-yl)thiane
PubChem CID167143172
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name4-(3-methylbut-2-en-2-yl)thiane
SMILESCC(C)=C(C)C1CCSCC1
InChIInChI=1S/C10H18S/c1-8(2)9(3)10-4-6-11-7-5-10/h10H,4-7H2,1-3H3
InChIKeyOLTZHJMWKZRPMU-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-methylbut-2-en-2-yl)thiane 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 4-(3-methylbut-2-en-2-yl)thiane?
The IUPAC name of 4-(3-methylbut-2-en-2-yl)thiane (CID 167143172) is 4-(3-methylbut-2-en-2-yl)thiane.
What is the SMILES notation for 4-(3-methylbut-2-en-2-yl)thiane?
The canonical SMILES for 4-(3-methylbut-2-en-2-yl)thiane is CC(C)=C(C)C1CCSCC1.
What is the InChIKey of 4-(3-methylbut-2-en-2-yl)thiane?
The InChIKey is OLTZHJMWKZRPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8(2)9(3)10-4-6-11-7-5-10/h10H,4-7H2,1-3H3.
What are the key properties of 4-(3-methylbut-2-en-2-yl)thiane?
4-(3-methylbut-2-en-2-yl)thiane has a molecular weight of 170.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-en-2-yl)thiane is sourced from PubChem (CID 167143172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).