3-methylbuta-1,3-diene-1-thione

C5H6S — CID 14644483

IUPAC3-methylbuta-1,3-diene-1-thione
SMILESC=C(C)C=C=S
InChIInChI=1S/C5H6S/c1-5(2)3-4-6/h3H,1H2,2H3
InChIKeyCAOZVLBWGZVSHE-UHFFFAOYSA-N
MW98.17 g/mol
LogP1.72
Rot. Bonds1

About 3-methylbuta-1,3-diene-1-thione

3-methylbuta-1,3-diene-1-thione (PubChem CID 14644483) has the molecular formula C5H6S and a molecular weight of 98.17 g/mol. Its IUPAC name is 3-methylbuta-1,3-diene-1-thione.

Molecular Properties

Compound Name3-methylbuta-1,3-diene-1-thione
PubChem CID14644483
Molecular FormulaC5H6S
Molecular Weight98.17 g/mol
Exact Mass98.02
IUPAC Name3-methylbuta-1,3-diene-1-thione
SMILESC=C(C)C=C=S
InChIInChI=1S/C5H6S/c1-5(2)3-4-6/h3H,1H2,2H3
InChIKeyCAOZVLBWGZVSHE-UHFFFAOYSA-N
XLogP1.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methylbuta-1,3-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-3-methylideneocta-1,6-diene-1-thione
CID 175121467
2-methylprop-2-enethial
CID 54224376
N-(4-methylpenta-1,2,4-trienyl)methanimine
CID 143707484
6-chloro-2-methylhexa-1,3,4-triene
CID 55301873
formonitrile;2-methylbuta-1,3-diene
CID 159945395
but-1-ene-1-thione
CID 14644479
2,6-dimethylocta-1,3,4-triene
CID 123341951
2-methyl(113C)prop-2-enal
CID 71749931
3,4,4-trichlorobuta-1,3-diene-1-thione
CID 133064408
ethane;(3Z)-2-methyl-5-methylidenehepta-1,3-dien-6-yne
CID 153401729
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
(3E)-5,5,5-trifluoro-2-methylpenta-1,3-diene
CID 102247567

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-diene-1-thione?
The IUPAC name of 3-methylbuta-1,3-diene-1-thione (CID 14644483) is 3-methylbuta-1,3-diene-1-thione.
What is the SMILES notation for 3-methylbuta-1,3-diene-1-thione?
The canonical SMILES for 3-methylbuta-1,3-diene-1-thione is C=C(C)C=C=S.
What is the InChIKey of 3-methylbuta-1,3-diene-1-thione?
The InChIKey is CAOZVLBWGZVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S/c1-5(2)3-4-6/h3H,1H2,2H3.
What are the key properties of 3-methylbuta-1,3-diene-1-thione?
3-methylbuta-1,3-diene-1-thione has a molecular weight of 98.17 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-diene-1-thione is sourced from PubChem (CID 14644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).