sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate

C10H9N2NaO3S3 — CID 160820225

IUPACsodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate
SMILESCS(=O)c1nnc(Cc2cccc(S(=O)[O-])c2)s1.[Na+]
InChIInChI=1S/C10H10N2O3S3.Na/c1-17(13)10-12-11-9(16-10)6-7-3-2-4-8(5-7)18(14)15;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeySFLHQCFOCRRSEA-UHFFFAOYSA-M
MW324.38 g/mol
LogP-1.89
Rot. Bonds4

About sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate

sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate (PubChem CID 160820225) has the molecular formula C10H9N2NaO3S3 and a molecular weight of 324.38 g/mol. Its IUPAC name is sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate.

Molecular Properties

Compound Namesodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate
PubChem CID160820225
Molecular FormulaC10H9N2NaO3S3
Molecular Weight324.38 g/mol
Exact Mass323.97
IUPAC Namesodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate
SMILESCS(=O)c1nnc(Cc2cccc(S(=O)[O-])c2)s1.[Na+]
InChIInChI=1S/C10H10N2O3S3.Na/c1-17(13)10-12-11-9(16-10)6-7-3-2-4-8(5-7)18(14)15;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeySFLHQCFOCRRSEA-UHFFFAOYSA-M
XLogP-1.89
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylsulfonyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 121223371
2-[(4-Fluorophenyl)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 141754752
2-[(2-Fluorophenyl)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 117063475
2-Benzyl-5-ethylsulfanyl-1,3,4-thiadiazole
CID 12348745
2-[[5-(Methylthio)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 15925722
Potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate
CID 21052290
3-(5-Methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid
CID 21052291
3-[(5-Methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid
CID 118697596
3-[(5-Methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid
CID 118697597
2-Benzyl-5-ethylsulfonyl-1,3,4-thiadiazole
CID 121220124
2-Benzyl-5-methylsulfonyl-1,3,4-thiadiazole
CID 141754748
Sodium;3-methylbenzenesulfonate;2-methyl-5-methylsulfonyl-1,3,4-thiadiazole
CID 157359081

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate?
The IUPAC name of sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate (CID 160820225) is sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate.
What is the SMILES notation for sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate?
The canonical SMILES for sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate is CS(=O)c1nnc(Cc2cccc(S(=O)[O-])c2)s1.[Na+].
What is the InChIKey of sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate?
The InChIKey is SFLHQCFOCRRSEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O3S3.Na/c1-17(13)10-12-11-9(16-10)6-7-3-2-4-8(5-7)18(14)15;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate?
sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate has a molecular weight of 324.38 g/mol, XLogP of -1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate is sourced from PubChem (CID 160820225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).