2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

C12H8ClF3N2S3 — CID 23035398

IUPAC2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H8ClF3N2S3/c13-7-1-3-8(4-2-7)20-12-18-17-11(21-12)19-6-5-9(14)10(15)16/h1-4H,5-6H2
InChIKeyXSOFOEBNMZJDRD-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.90
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 23035398) has the molecular formula C12H8ClF3N2S3 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID23035398
Molecular FormulaC12H8ClF3N2S3
Molecular Weight368.86 g/mol
Exact Mass367.95
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H8ClF3N2S3/c13-7-1-3-8(4-2-7)20-12-18-17-11(21-12)19-6-5-9(14)10(15)16/h1-4H,5-6H2
InChIKeyXSOFOEBNMZJDRD-UHFFFAOYSA-N
XLogP5.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 23035398) is 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is FC(F)=C(F)CCSc1nnc(Sc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is XSOFOEBNMZJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2S3/c13-7-1-3-8(4-2-7)20-12-18-17-11(21-12)19-6-5-9(14)10(15)16/h1-4H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 368.86 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 23035398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).