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

C4H5N3O2S3 — CID 89319469

IUPAC2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESNSc1nnc(SCC(=O)O)s1
InChIInChI=1S/C4H5N3O2S3/c5-12-4-7-6-3(11-4)10-1-2(8)9/h1,5H2,(H,8,9)
InChIKeyJFSHNNFZTHATAT-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.68
Rot. Bonds4

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

2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (PubChem CID 89319469) has the molecular formula C4H5N3O2S3 and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
PubChem CID89319469
Molecular FormulaC4H5N3O2S3
Molecular Weight223.30 g/mol
Exact Mass222.95
IUPAC Name2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESNSc1nnc(SCC(=O)O)s1
InChIInChI=1S/C4H5N3O2S3/c5-12-4-7-6-3(11-4)10-1-2(8)9/h1,5H2,(H,8,9)
InChIKeyJFSHNNFZTHATAT-UHFFFAOYSA-N
XLogP0.68
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (CID 89319469) is 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is NSc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is JFSHNNFZTHATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S3/c5-12-4-7-6-3(11-4)10-1-2(8)9/h1,5H2,(H,8,9).
What are the key properties of 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 223.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 89319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).