1,1-difluoro-3-(thian-4-yl)propan-2-one

C8H12F2OS — CID 83136549

IUPAC1,1-difluoro-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)C(F)F
InChIInChI=1S/C8H12F2OS/c9-8(10)7(11)5-6-1-3-12-4-2-6/h6,8H,1-5H2
InChIKeyQTVKJNKCFUCBGO-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.35
Rot. Bonds3

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

1,1-difluoro-3-(thian-4-yl)propan-2-one (PubChem CID 83136549) has the molecular formula C8H12F2OS and a molecular weight of 194.25 g/mol. Its IUPAC name is 1,1-difluoro-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-(thian-4-yl)propan-2-one
PubChem CID83136549
Molecular FormulaC8H12F2OS
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1,1-difluoro-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)C(F)F
InChIInChI=1S/C8H12F2OS/c9-8(10)7(11)5-6-1-3-12-4-2-6/h6,8H,1-5H2
InChIKeyQTVKJNKCFUCBGO-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1-difluoro-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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-3-(thian-4-yl)propan-2-one (CID 83136549) is 1,1-difluoro-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-3-(thian-4-yl)propan-2-one is O=C(CC1CCSCC1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(thian-4-yl)propan-2-one?
The InChIKey is QTVKJNKCFUCBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2OS/c9-8(10)7(11)5-6-1-3-12-4-2-6/h6,8H,1-5H2.
What are the key properties of 1,1-difluoro-3-(thian-4-yl)propan-2-one?
1,1-difluoro-3-(thian-4-yl)propan-2-one has a molecular weight of 194.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 83136549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).