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

C6H3ClN2S3 — CID 130697849

IUPAC5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccsc2Cl)s1
InChIInChI=1S/C6H3ClN2S3/c7-4-3(1-2-11-4)5-8-9-6(10)12-5/h1-2H,(H,9,10)
InChIKeyZHNDXRLBKPCBKG-UHFFFAOYSA-N
MW234.76 g/mol
LogP3.58
Rot. Bonds1

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

5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130697849) has the molecular formula C6H3ClN2S3 and a molecular weight of 234.76 g/mol. Its IUPAC name is 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID130697849
Molecular FormulaC6H3ClN2S3
Molecular Weight234.76 g/mol
Exact Mass233.91
IUPAC Name5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccsc2Cl)s1
InChIInChI=1S/C6H3ClN2S3/c7-4-3(1-2-11-4)5-8-9-6(10)12-5/h1-2H,(H,9,10)
InChIKeyZHNDXRLBKPCBKG-UHFFFAOYSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.76
LogP ≤ 53.58
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-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione (CID 130697849) is 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ccsc2Cl)s1.
What is the InChIKey of 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZHNDXRLBKPCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2S3/c7-4-3(1-2-11-4)5-8-9-6(10)12-5/h1-2H,(H,9,10).
What are the key properties of 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 234.76 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130697849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).