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

C8H11F3OS — CID 83136546

IUPAC1,1,1-trifluoro-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H11F3OS/c9-8(10,11)7(12)5-6-1-3-13-4-2-6/h6H,1-5H2
InChIKeyJWLSJZIXDYNKFZ-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.65
Rot. Bonds2

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

1,1,1-trifluoro-3-(thian-4-yl)propan-2-one (PubChem CID 83136546) has the molecular formula C8H11F3OS and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(thian-4-yl)propan-2-one
PubChem CID83136546
Molecular FormulaC8H11F3OS
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name1,1,1-trifluoro-3-(thian-4-yl)propan-2-one
SMILESO=C(CC1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H11F3OS/c9-8(10,11)7(12)5-6-1-3-13-4-2-6/h6H,1-5H2
InChIKeyJWLSJZIXDYNKFZ-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one (CID 83136546) is 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one is O=C(CC1CCSCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one?
The InChIKey is JWLSJZIXDYNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3OS/c9-8(10,11)7(12)5-6-1-3-13-4-2-6/h6H,1-5H2.
What are the key properties of 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one?
1,1,1-trifluoro-3-(thian-4-yl)propan-2-one has a molecular weight of 212.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 83136546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).