2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid

C9H6N2O2S3 — CID 136651698

IUPAC2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(S)c(-c2csnn2)cc1S
InChIInChI=1S/C9H6N2O2S3/c12-9(13)5-2-7(14)4(1-8(5)15)6-3-16-11-10-6/h1-3,14-15H,(H,12,13)
InChIKeyZGPJPESFCBEXQA-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.48
Rot. Bonds2

About 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid

2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid (PubChem CID 136651698) has the molecular formula C9H6N2O2S3 and a molecular weight of 270.36 g/mol. Its IUPAC name is 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid
PubChem CID136651698
Molecular FormulaC9H6N2O2S3
Molecular Weight270.36 g/mol
Exact Mass269.96
IUPAC Name2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(S)c(-c2csnn2)cc1S
InChIInChI=1S/C9H6N2O2S3/c12-9(13)5-2-7(14)4(1-8(5)15)6-3-16-11-10-6/h1-3,14-15H,(H,12,13)
InChIKeyZGPJPESFCBEXQA-UHFFFAOYSA-N
XLogP2.48
TPSA63.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid?
The IUPAC name of 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid (CID 136651698) is 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid.
What is the SMILES notation for 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid?
The canonical SMILES for 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid is O=C(O)c1cc(S)c(-c2csnn2)cc1S.
What is the InChIKey of 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid?
The InChIKey is ZGPJPESFCBEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S3/c12-9(13)5-2-7(14)4(1-8(5)15)6-3-16-11-10-6/h1-3,14-15H,(H,12,13).
What are the key properties of 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid?
2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid has a molecular weight of 270.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(sulfanyl)-4-(thiadiazol-4-yl)benzoic acid is sourced from PubChem (CID 136651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).