3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one

C7H7F3O2S — CID 170923097

IUPAC3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one
SMILESO=C1CCSCC1=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h12H,1-3H2
InChIKeySQIAWUOAZZJFIP-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.07
Rot. Bonds

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

3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one (PubChem CID 170923097) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one
PubChem CID170923097
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one
SMILESO=C1CCSCC1=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h12H,1-3H2
InChIKeySQIAWUOAZZJFIP-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one?
The IUPAC name of 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one (CID 170923097) is 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one?
The canonical SMILES for 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one is O=C1CCSCC1=C(O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one?
The InChIKey is SQIAWUOAZZJFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h12H,1-3H2.
What are the key properties of 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one?
3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one has a molecular weight of 212.19 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoro-1-hydroxyethylidene)thian-4-one is sourced from PubChem (CID 170923097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).