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

C8H12F2OS — CID 105448164

IUPAC1,1-difluoro-1-(thian-4-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H12F2OS/c1-6(11)8(9,10)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeySEWNGNMOAGBGNH-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.35
Rot. Bonds2

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

1,1-difluoro-1-(thian-4-yl)propan-2-one (PubChem CID 105448164) has the molecular formula C8H12F2OS and a molecular weight of 194.25 g/mol. Its IUPAC name is 1,1-difluoro-1-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(thian-4-yl)propan-2-one
PubChem CID105448164
Molecular FormulaC8H12F2OS
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1,1-difluoro-1-(thian-4-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCSCC1
InChIInChI=1S/C8H12F2OS/c1-6(11)8(9,10)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeySEWNGNMOAGBGNH-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(thian-4-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-1-(thian-4-yl)propan-2-one (CID 105448164) is 1,1-difluoro-1-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(thian-4-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-1-(thian-4-yl)propan-2-one is CC(=O)C(F)(F)C1CCSCC1.
What is the InChIKey of 1,1-difluoro-1-(thian-4-yl)propan-2-one?
The InChIKey is SEWNGNMOAGBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2OS/c1-6(11)8(9,10)7-2-4-12-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 1,1-difluoro-1-(thian-4-yl)propan-2-one?
1,1-difluoro-1-(thian-4-yl)propan-2-one has a molecular weight of 194.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105448164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).