4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid

C11H10N2O2S2 — CID 726031

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C11H10N2O2S2/c1-7-12-13-11(17-7)16-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyGZXGETYLQOEMGT-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.84
Rot. Bonds4

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 726031) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID726031
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nnc(SCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C11H10N2O2S2/c1-7-12-13-11(17-7)16-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyGZXGETYLQOEMGT-UHFFFAOYSA-N
XLogP2.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 726031) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is Cc1nnc(SCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is GZXGETYLQOEMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-7-12-13-11(17-7)16-6-8-2-4-9(5-3-8)10(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 266.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 726031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).