2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

C13H10ClF3N2S3 — CID 134122395

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClF3N2S3/c14-9-3-1-8(2-4-9)7-21-13-19-18-12(22-13)20-6-5-10(15)11(16)17/h1-4H,5-7H2
InChIKeyUYOHZONAATZUJX-UHFFFAOYSA-N
MW382.89 g/mol
LogP6.04
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 134122395) has the molecular formula C13H10ClF3N2S3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID134122395
Molecular FormulaC13H10ClF3N2S3
Molecular Weight382.89 g/mol
Exact Mass381.96
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClF3N2S3/c14-9-3-1-8(2-4-9)7-21-13-19-18-12(22-13)20-6-5-10(15)11(16)17/h1-4H,5-7H2
InChIKeyUYOHZONAATZUJX-UHFFFAOYSA-N
XLogP6.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 134122395) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is FC(F)=C(F)CCSc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is UYOHZONAATZUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2S3/c14-9-3-1-8(2-4-9)7-21-13-19-18-12(22-13)20-6-5-10(15)11(16)17/h1-4H,5-7H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 382.89 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 134122395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).