5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione

C14H9ClN2O2S3 — CID 5228058

IUPAC5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H9ClN2O2S3/c15-10-3-7-12(8-4-10)22(18,19)11-5-1-9(2-6-11)13-16-17-14(20)21-13/h1-8H,(H,17,20)
InChIKeyITCSPBVADVIWKM-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.35
Rot. Bonds3

About 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione

5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 5228058) has the molecular formula C14H9ClN2O2S3 and a molecular weight of 368.89 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID5228058
Molecular FormulaC14H9ClN2O2S3
Molecular Weight368.89 g/mol
Exact Mass367.95
IUPAC Name5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H9ClN2O2S3/c15-10-3-7-12(8-4-10)22(18,19)11-5-1-9(2-6-11)13-16-17-14(20)21-13/h1-8H,(H,17,20)
InChIKeyITCSPBVADVIWKM-UHFFFAOYSA-N
XLogP4.35
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione (CID 5228058) is 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione is O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ITCSPBVADVIWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S3/c15-10-3-7-12(8-4-10)22(18,19)11-5-1-9(2-6-11)13-16-17-14(20)21-13/h1-8H,(H,17,20).
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 368.89 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 5228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).