2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone

C12H9F3N2O2S2 — CID 90666515

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nnc(S(=O)CC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H9F3N2O2S2/c1-7-16-17-11(20-7)21(19)6-10(18)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyWIFYSHFWVVEACY-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.86
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 90666515) has the molecular formula C12H9F3N2O2S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID90666515
Molecular FormulaC12H9F3N2O2S2
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nnc(S(=O)CC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H9F3N2O2S2/c1-7-16-17-11(20-7)21(19)6-10(18)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyWIFYSHFWVVEACY-UHFFFAOYSA-N
XLogP2.86
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 90666515) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone is Cc1nnc(S(=O)CC(=O)c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WIFYSHFWVVEACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2/c1-7-16-17-11(20-7)21(19)6-10(18)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 334.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 90666515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).