4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one

C8H10F3N3OS — CID 19864097

IUPAC4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C(=O)C(S)n1cncn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3OS/c1-7(2,8(9,10)11)5(15)6(16)14-4-12-3-13-14/h3-4,6,16H,1-2H3
InChIKeyLTMJAVRTRCAJEA-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.86
Rot. Bonds3

About 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one

4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 19864097) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID19864097
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C(=O)C(S)n1cncn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3OS/c1-7(2,8(9,10)11)5(15)6(16)14-4-12-3-13-14/h3-4,6,16H,1-2H3
InChIKeyLTMJAVRTRCAJEA-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 19864097) is 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(C(=O)C(S)n1cncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is LTMJAVRTRCAJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c1-7(2,8(9,10)11)5(15)6(16)14-4-12-3-13-14/h3-4,6,16H,1-2H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 253.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 19864097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).