(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid

C3H4N2O3S3 — CID 21328821

IUPAC(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1n[nH]c(=S)s1
InChIInChI=1S/C3H4N2O3S3/c6-11(7,8)1-2-4-5-3(9)10-2/h1H2,(H,5,9)(H,6,7,8)
InChIKeyCWJQWLSNKNWCDJ-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.59
Rot. Bonds2

About (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid

(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid (PubChem CID 21328821) has the molecular formula C3H4N2O3S3 and a molecular weight of 212.28 g/mol. Its IUPAC name is (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
PubChem CID21328821
Molecular FormulaC3H4N2O3S3
Molecular Weight212.28 g/mol
Exact Mass211.94
IUPAC Name(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1n[nH]c(=S)s1
InChIInChI=1S/C3H4N2O3S3/c6-11(7,8)1-2-4-5-3(9)10-2/h1H2,(H,5,9)(H,6,7,8)
InChIKeyCWJQWLSNKNWCDJ-UHFFFAOYSA-N
XLogP0.59
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid?
The IUPAC name of (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid (CID 21328821) is (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid.
What is the SMILES notation for (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid?
The canonical SMILES for (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid is O=S(=O)(O)Cc1n[nH]c(=S)s1.
What is the InChIKey of (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid?
The InChIKey is CWJQWLSNKNWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3S3/c6-11(7,8)1-2-4-5-3(9)10-2/h1H2,(H,5,9)(H,6,7,8).
What are the key properties of (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid?
(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid has a molecular weight of 212.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 21328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).