(3E)-3-(3-methylbutan-2-ylidene)thiane

C10H18S — CID 146324155

IUPAC(3E)-3-(3-methylbutan-2-ylidene)thiane
SMILESC/C(=C1/CCCSC1)C(C)C
InChIInChI=1S/C10H18S/c1-8(2)9(3)10-5-4-6-11-7-10/h8H,4-7H2,1-3H3/b10-9+
InChIKeyWXJSNPWXRZSOPA-MDZDMXLPSA-N
MW170.32 g/mol
LogP3.49
Rot. Bonds1

About (3E)-3-(3-methylbutan-2-ylidene)thiane

(3E)-3-(3-methylbutan-2-ylidene)thiane (PubChem CID 146324155) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (3E)-3-(3-methylbutan-2-ylidene)thiane.

Molecular Properties

Compound Name(3E)-3-(3-methylbutan-2-ylidene)thiane
PubChem CID146324155
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(3E)-3-(3-methylbutan-2-ylidene)thiane
SMILESC/C(=C1/CCCSC1)C(C)C
InChIInChI=1S/C10H18S/c1-8(2)9(3)10-5-4-6-11-7-10/h8H,4-7H2,1-3H3/b10-9+
InChIKeyWXJSNPWXRZSOPA-MDZDMXLPSA-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 (3E)-3-(3-methylbutan-2-ylidene)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 (3E)-3-(3-methylbutan-2-ylidene)thiane?
The IUPAC name of (3E)-3-(3-methylbutan-2-ylidene)thiane (CID 146324155) is (3E)-3-(3-methylbutan-2-ylidene)thiane.
What is the SMILES notation for (3E)-3-(3-methylbutan-2-ylidene)thiane?
The canonical SMILES for (3E)-3-(3-methylbutan-2-ylidene)thiane is C/C(=C1/CCCSC1)C(C)C.
What is the InChIKey of (3E)-3-(3-methylbutan-2-ylidene)thiane?
The InChIKey is WXJSNPWXRZSOPA-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H18S/c1-8(2)9(3)10-5-4-6-11-7-10/h8H,4-7H2,1-3H3/b10-9+.
What are the key properties of (3E)-3-(3-methylbutan-2-ylidene)thiane?
(3E)-3-(3-methylbutan-2-ylidene)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 (3E)-3-(3-methylbutan-2-ylidene)thiane is sourced from PubChem (CID 146324155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).