2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

C9H6N2O2S2 — CID 22915547

IUPAC2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1nncs1
InChIInChI=1S/C9H6N2O2S2/c12-8(13)6-3-1-2-4-7(6)15-9-11-10-5-14-9/h1-5H,(H,12,13)
InChIKeyIDYCUMDIWGRTNO-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.39
Rot. Bonds3

About 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (PubChem CID 22915547) has the molecular formula C9H6N2O2S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
PubChem CID22915547
Molecular FormulaC9H6N2O2S2
Molecular Weight238.29 g/mol
Exact Mass237.99
IUPAC Name2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1nncs1
InChIInChI=1S/C9H6N2O2S2/c12-8(13)6-3-1-2-4-7(6)15-9-11-10-5-14-9/h1-5H,(H,12,13)
InChIKeyIDYCUMDIWGRTNO-UHFFFAOYSA-N
XLogP2.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 115547475
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
N'-hydroxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 43200075
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802023
1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814151
2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 60987603
[2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanamine
CID 43528963
(1R)-1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propan-1-ol
CID 103960736
5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920084
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 53273658

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (CID 22915547) is 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is O=C(O)c1ccccc1Sc1nncs1.
What is the InChIKey of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is IDYCUMDIWGRTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S2/c12-8(13)6-3-1-2-4-7(6)15-9-11-10-5-14-9/h1-5H,(H,12,13).
What are the key properties of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 22915547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).