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

C4H4N2O4S3 — CID 58721472

IUPAC2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(S(=O)O)s1
InChIInChI=1S/C4H4N2O4S3/c7-2(8)1-11-3-5-6-4(12-3)13(9)10/h1H2,(H,7,8)(H,9,10)
InChIKeyNQIMXKFCKYGEEH-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.30
Rot. Bonds4

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

2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (PubChem CID 58721472) has the molecular formula C4H4N2O4S3 and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
PubChem CID58721472
Molecular FormulaC4H4N2O4S3
Molecular Weight240.29 g/mol
Exact Mass239.93
IUPAC Name2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(S(=O)O)s1
InChIInChI=1S/C4H4N2O4S3/c7-2(8)1-11-3-5-6-4(12-3)13(9)10/h1H2,(H,7,8)(H,9,10)
InChIKeyNQIMXKFCKYGEEH-UHFFFAOYSA-N
XLogP0.30
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (CID 58721472) is 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(S(=O)O)s1.
What is the InChIKey of 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is NQIMXKFCKYGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O4S3/c7-2(8)1-11-3-5-6-4(12-3)13(9)10/h1H2,(H,7,8)(H,9,10).
What are the key properties of 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 240.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-sulfino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 58721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).