2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile

C9H10F3N3S3 — CID 71004630

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile
SMILESCc1nnc(C(C)(C#N)SCCSC(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S3/c1-6-14-15-7(18-6)8(2,5-13)16-3-4-17-9(10,11)12/h3-4H2,1-2H3
InChIKeyJDHILLLBNNNGIF-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.57
Rot. Bonds5

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile

2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile (PubChem CID 71004630) has the molecular formula C9H10F3N3S3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile
PubChem CID71004630
Molecular FormulaC9H10F3N3S3
Molecular Weight313.40 g/mol
Exact Mass313.00
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile
SMILESCc1nnc(C(C)(C#N)SCCSC(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S3/c1-6-14-15-7(18-6)8(2,5-13)16-3-4-17-9(10,11)12/h3-4H2,1-2H3
InChIKeyJDHILLLBNNNGIF-UHFFFAOYSA-N
XLogP3.57
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile (CID 71004630) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile is Cc1nnc(C(C)(C#N)SCCSC(F)(F)F)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile?
The InChIKey is JDHILLLBNNNGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S3/c1-6-14-15-7(18-6)8(2,5-13)16-3-4-17-9(10,11)12/h3-4H2,1-2H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile has a molecular weight of 313.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propanenitrile is sourced from PubChem (CID 71004630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).