5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C4H4F2N2S3 — CID 118983830

IUPAC5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)CSc1n[nH]c(=S)s1
InChIInChI=1S/C4H4F2N2S3/c5-2(6)1-10-4-8-7-3(9)11-4/h2H,1H2,(H,7,9)
InChIKeyXKUJEPDNIRMUBQ-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.56
Rot. Bonds3

About 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 118983830) has the molecular formula C4H4F2N2S3 and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID118983830
Molecular FormulaC4H4F2N2S3
Molecular Weight214.29 g/mol
Exact Mass213.95
IUPAC Name5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)CSc1n[nH]c(=S)s1
InChIInChI=1S/C4H4F2N2S3/c5-2(6)1-10-4-8-7-3(9)11-4/h2H,1H2,(H,7,9)
InChIKeyXKUJEPDNIRMUBQ-UHFFFAOYSA-N
XLogP2.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 118983830) is 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is FC(F)CSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XKUJEPDNIRMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2S3/c5-2(6)1-10-4-8-7-3(9)11-4/h2H,1H2,(H,7,9).
What are the key properties of 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 214.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 118983830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).