1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one

C12H12N2OS2 — CID 43413986

IUPAC1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1nncs1)c1ccccc1
InChIInChI=1S/C12H12N2OS2/c15-11(10-5-2-1-3-6-10)7-4-8-16-12-14-13-9-17-12/h1-3,5-6,9H,4,7-8H2
InChIKeyLVQJQDOBZQMHKM-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.29
Rot. Bonds6

About 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one

1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one (PubChem CID 43413986) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
PubChem CID43413986
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1nncs1)c1ccccc1
InChIInChI=1S/C12H12N2OS2/c15-11(10-5-2-1-3-6-10)7-4-8-16-12-14-13-9-17-12/h1-3,5-6,9H,4,7-8H2
InChIKeyLVQJQDOBZQMHKM-UHFFFAOYSA-N
XLogP3.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one 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

5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 28971695
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
1-(2-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413965
1-(3-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43226523
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
1,15-diphenylpentadecane-1,15-dione
CID 159981687
N-carbamoyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 47135643
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 116692221
1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one
CID 63381429
1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413959

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one?
The IUPAC name of 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one (CID 43413986) is 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one is O=C(CCCSc1nncs1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one?
The InChIKey is LVQJQDOBZQMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c15-11(10-5-2-1-3-6-10)7-4-8-16-12-14-13-9-17-12/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one?
1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one has a molecular weight of 264.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one is sourced from PubChem (CID 43413986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).