1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C12H9FN2O3S2 — CID 71999663

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C=Cc2csnn2)cc1F
InChIInChI=1S/C12H9FN2O3S2/c1-20(17,18)12-5-2-8(6-10(12)13)11(16)4-3-9-7-19-15-14-9/h2-7H,1H3
InChIKeyLHVABERYEQTGIO-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.98
Rot. Bonds4

About 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 71999663) has the molecular formula C12H9FN2O3S2 and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID71999663
Molecular FormulaC12H9FN2O3S2
Molecular Weight312.35 g/mol
Exact Mass312.00
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C=Cc2csnn2)cc1F
InChIInChI=1S/C12H9FN2O3S2/c1-20(17,18)12-5-2-8(6-10(12)13)11(16)4-3-9-7-19-15-14-9/h2-7H,1H3
InChIKeyLHVABERYEQTGIO-UHFFFAOYSA-N
XLogP1.98
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 71999663) is 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)C=Cc2csnn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is LHVABERYEQTGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S2/c1-20(17,18)12-5-2-8(6-10(12)13)11(16)4-3-9-7-19-15-14-9/h2-7H,1H3.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 312.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfonylphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 71999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).