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

C8H10Cl2N4S6 — CID 160757550

IUPAC5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCl)s1.S=c1[nH]nc(SCCCl)s1
InChIInChI=1S/2C4H5ClN2S3/c2*5-1-2-9-4-7-6-3(8)10-4/h2*1-2H2,(H,6,8)
InChIKeyRXQAKZBBFHAGCO-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.06
Rot. Bonds6

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

5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 160757550) has the molecular formula C8H10Cl2N4S6 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID160757550
Molecular FormulaC8H10Cl2N4S6
Molecular Weight425.50 g/mol
Exact Mass423.86
IUPAC Name5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCl)s1.S=c1[nH]nc(SCCCl)s1
InChIInChI=1S/2C4H5ClN2S3/c2*5-1-2-9-4-7-6-3(8)10-4/h2*1-2H2,(H,6,8)
InChIKeyRXQAKZBBFHAGCO-UHFFFAOYSA-N
XLogP5.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 160757550) is 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCCl)s1.S=c1[nH]nc(SCCCl)s1.
What is the InChIKey of 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RXQAKZBBFHAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5ClN2S3/c2*5-1-2-9-4-7-6-3(8)10-4/h2*1-2H2,(H,6,8).
What are the key properties of 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 425.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 160757550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).