3,4,4-Trimethylthiane

C8H16S — CID 57745308

IUPAC3,4,4-trimethylthiane
SMILESCC1CSCCC1(C)C
InChIInChI=1S/C8H16S/c1-7-6-9-5-4-8(7,2)3/h7H,4-6H2,1-3H3
InChIKeyOWODFGVPTWFFIZ-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.00
Rot. Bonds

About 3,4,4-Trimethylthiane

3,4,4-Trimethylthiane (PubChem CID 57745308) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 3,4,4-trimethylthiane.

Molecular Properties

Compound Name3,4,4-Trimethylthiane
PubChem CID57745308
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name3,4,4-trimethylthiane
SMILESCC1CSCCC1(C)C
InChIInChI=1S/C8H16S/c1-7-6-9-5-4-8(7,2)3/h7H,4-6H2,1-3H3
InChIKeyOWODFGVPTWFFIZ-UHFFFAOYSA-N
XLogP3.00
TPSA25.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity96

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4,4-Trimethylthiane 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 3,4,4-Trimethylthiane?
The IUPAC name of 3,4,4-Trimethylthiane (CID 57745308) is 3,4,4-trimethylthiane.
What is the SMILES notation for 3,4,4-Trimethylthiane?
The canonical SMILES for 3,4,4-Trimethylthiane is CC1CSCCC1(C)C.
What is the InChIKey of 3,4,4-Trimethylthiane?
The InChIKey is OWODFGVPTWFFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-7-6-9-5-4-8(7,2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3,4,4-Trimethylthiane?
3,4,4-Trimethylthiane has a molecular weight of 144.28 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-Trimethylthiane is sourced from PubChem (CID 57745308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).