3-butylthiane

C9H18S — CID 568053

IUPAC3-butylthiane
SMILESCCCCC1CCCSC1
InChIInChI=1S/C9H18S/c1-2-3-5-9-6-4-7-10-8-9/h9H,2-8H2,1H3
InChIKeySTGNQRSYUHWWHD-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.32
Rot. Bonds3

About 3-butylthiane

3-butylthiane (PubChem CID 568053) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-butylthiane.

Molecular Properties

Compound Name3-butylthiane
PubChem CID568053
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-butylthiane
SMILESCCCCC1CCCSC1
InChIInChI=1S/C9H18S/c1-2-3-5-9-6-4-7-10-8-9/h9H,2-8H2,1H3
InChIKeySTGNQRSYUHWWHD-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-butylthiane 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-butylthiane?
The IUPAC name of 3-butylthiane (CID 568053) is 3-butylthiane.
What is the SMILES notation for 3-butylthiane?
The canonical SMILES for 3-butylthiane is CCCCC1CCCSC1.
What is the InChIKey of 3-butylthiane?
The InChIKey is STGNQRSYUHWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-2-3-5-9-6-4-7-10-8-9/h9H,2-8H2,1H3.
What are the key properties of 3-butylthiane?
3-butylthiane has a molecular weight of 158.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylthiane is sourced from PubChem (CID 568053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).