1-cyclopropyl-3-(thian-4-yl)propan-2-one

C11H18OS — CID 83137106

IUPAC1-cyclopropyl-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)CC1CC1
InChIInChI=1S/C11H18OS/c12-11(7-9-1-2-9)8-10-3-5-13-6-4-10/h9-10H,1-8H2
InChIKeyFGEVFQCWBIJJKW-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.89
Rot. Bonds4

About 1-cyclopropyl-3-(thian-4-yl)propan-2-one

1-cyclopropyl-3-(thian-4-yl)propan-2-one (PubChem CID 83137106) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(thian-4-yl)propan-2-one
PubChem CID83137106
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-cyclopropyl-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)CC1CC1
InChIInChI=1S/C11H18OS/c12-11(7-9-1-2-9)8-10-3-5-13-6-4-10/h9-10H,1-8H2
InChIKeyFGEVFQCWBIJJKW-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-cyclopropyl-3-(thian-4-yl)propan-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

4-methyl-1-(thian-4-yl)pent-4-en-2-one
CID 105112648
1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
CID 105078864
1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
CID 105081386
1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one
CID 103556880
1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 102865514
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843
N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
CID 106134576
1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
CID 105099932
1-(2-methyltetrazol-5-yl)-3-(thian-4-yl)propan-2-one
CID 107063286
4-(furan-2-yl)-1-(thian-4-yl)butan-2-one
CID 83136556

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-cyclopropyl-3-(thian-4-yl)propan-2-one (CID 83137106) is 1-cyclopropyl-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-(thian-4-yl)propan-2-one is O=C(CC1CCSCC1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(thian-4-yl)propan-2-one?
The InChIKey is FGEVFQCWBIJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c12-11(7-9-1-2-9)8-10-3-5-13-6-4-10/h9-10H,1-8H2.
What are the key properties of 1-cyclopropyl-3-(thian-4-yl)propan-2-one?
1-cyclopropyl-3-(thian-4-yl)propan-2-one has a molecular weight of 198.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 83137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).