1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C11H8F2N2OS2 — CID 43413976

IUPAC1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1nncs1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2OS2/c1-6(18-11-15-14-5-17-11)10(16)7-2-3-8(12)9(13)4-7/h2-6H,1H3
InChIKeyUSVKMYRMSQEQHV-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.18
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 43413976) has the molecular formula C11H8F2N2OS2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID43413976
Molecular FormulaC11H8F2N2OS2
Molecular Weight286.33 g/mol
Exact Mass286.00
IUPAC Name1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCC(Sc1nncs1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2OS2/c1-6(18-11-15-14-5-17-11)10(16)7-2-3-8(12)9(13)4-7/h2-6H,1H3
InChIKeyUSVKMYRMSQEQHV-UHFFFAOYSA-N
XLogP3.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 43413976) is 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is CC(Sc1nncs1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is USVKMYRMSQEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2OS2/c1-6(18-11-15-14-5-17-11)10(16)7-2-3-8(12)9(13)4-7/h2-6H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 43413976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).