2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C6H6N2O4S3 — CID 4145504

IUPAC2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(SCC(=O)O)s1
InChIInChI=1S/C6H6N2O4S3/c9-3(10)1-13-5-7-8-6(15-5)14-2-4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyDRWZLZORCZNETP-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.89
Rot. Bonds6

About 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 4145504) has the molecular formula C6H6N2O4S3 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID4145504
Molecular FormulaC6H6N2O4S3
Molecular Weight266.32 g/mol
Exact Mass265.95
IUPAC Name2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(SCC(=O)O)s1
InChIInChI=1S/C6H6N2O4S3/c9-3(10)1-13-5-7-8-6(15-5)14-2-4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyDRWZLZORCZNETP-UHFFFAOYSA-N
XLogP0.89
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 4145504) is 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is DRWZLZORCZNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S3/c9-3(10)1-13-5-7-8-6(15-5)14-2-4(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4145504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).