1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one

C13H18OS2 — CID 105099932

IUPAC1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
SMILESO=C(CCc1ccsc1)CC1CCSCC1
InChIInChI=1S/C13H18OS2/c14-13(2-1-12-5-8-16-10-12)9-11-3-6-15-7-4-11/h5,8,10-11H,1-4,6-7,9H2
InChIKeyJXULYJHSKUMEER-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.78
Rot. Bonds5

About 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one

1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one (PubChem CID 105099932) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
PubChem CID105099932
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
SMILESO=C(CCc1ccsc1)CC1CCSCC1
InChIInChI=1S/C13H18OS2/c14-13(2-1-12-5-8-16-10-12)9-11-3-6-15-7-4-11/h5,8,10-11H,1-4,6-7,9H2
InChIKeyJXULYJHSKUMEER-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-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

1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one
CID 103543685
1-(cyclopropylamino)-5-thiophen-3-ylpentan-3-one
CID 116559357
1-(thian-4-yl)-4-thiophen-3-ylbutan-2-ol
CID 105097810
4-(furan-2-yl)-1-(thian-4-yl)butan-2-one
CID 83136556
1-cyclobutyl-3-thiophen-3-ylpropan-1-one
CID 64981798
1-piperidin-4-yl-3-thiophen-3-ylpropan-2-one
CID 116559976
1-(azetidin-3-yl)-3-thiophen-3-ylpropan-2-one
CID 116582371
1-(4,4-dimethylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65390404
3-(2-cyclopropylethyl)thiophene
CID 159324839
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
CID 134703703
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one?
The IUPAC name of 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one (CID 105099932) is 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one.
What is the SMILES notation for 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one?
The canonical SMILES for 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one is O=C(CCc1ccsc1)CC1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one?
The InChIKey is JXULYJHSKUMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS2/c14-13(2-1-12-5-8-16-10-12)9-11-3-6-15-7-4-11/h5,8,10-11H,1-4,6-7,9H2.
What are the key properties of 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one?
1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one has a molecular weight of 254.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one is sourced from PubChem (CID 105099932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).