2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole

C3H4N3O4S3- — CID 71189131

IUPAC2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(NS(=O)[O-])s1
InChIInChI=1S/C3H5N3O4S3/c1-13(9,10)3-5-4-2(11-3)6-12(7)8/h1H3,(H,4,6)(H,7,8)/p-1
InChIKeyOXZIPDKTPNDQKX-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.85
Rot. Bonds3

About 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole

2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole (PubChem CID 71189131) has the molecular formula C3H4N3O4S3- and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole
PubChem CID71189131
Molecular FormulaC3H4N3O4S3-
Molecular Weight242.28 g/mol
Exact Mass241.94
IUPAC Name2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(NS(=O)[O-])s1
InChIInChI=1S/C3H5N3O4S3/c1-13(9,10)3-5-4-2(11-3)6-12(7)8/h1H3,(H,4,6)(H,7,8)/p-1
InChIKeyOXZIPDKTPNDQKX-UHFFFAOYSA-M
XLogP-0.85
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)formamide
CID 89353289
1-(2-chloroethyl)-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)urea
CID 71385879
2-(dichloromethyl)-5-methylsulfonyl-1,3,4-thiadiazole
CID 14349596
N-methyl-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide
CID 54080537
3-chloro-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17012997
2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14988189
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315
5-(2-fluoroethylsulfonyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 127002287
2-(2,6-difluorophenyl)-5-methylsulfonyl-1,3,4-thiadiazole
CID 15405413
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912814
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 171332658

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole (CID 71189131) is 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(NS(=O)[O-])s1.
What is the InChIKey of 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole?
The InChIKey is OXZIPDKTPNDQKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5N3O4S3/c1-13(9,10)3-5-4-2(11-3)6-12(7)8/h1H3,(H,4,6)(H,7,8)/p-1.
What are the key properties of 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole?
2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole has a molecular weight of 242.28 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-(sulfinatoamino)-1,3,4-thiadiazole is sourced from PubChem (CID 71189131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).