3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid

C10H10N2O4S3 — CID 118697597

IUPAC3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid
SMILESCS(=O)(=O)c1nnc(Cc2cccc(S(=O)O)c2)s1
InChIInChI=1S/C10H10N2O4S3/c1-19(15,16)10-12-11-9(17-10)6-7-3-2-4-8(5-7)18(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyCHAWOLWOPZAQOG-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.11
Rot. Bonds4

About 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid

3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid (PubChem CID 118697597) has the molecular formula C10H10N2O4S3 and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid
PubChem CID118697597
Molecular FormulaC10H10N2O4S3
Molecular Weight318.40 g/mol
Exact Mass317.98
IUPAC Name3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid
SMILESCS(=O)(=O)c1nnc(Cc2cccc(S(=O)O)c2)s1
InChIInChI=1S/C10H10N2O4S3/c1-19(15,16)10-12-11-9(17-10)6-7-3-2-4-8(5-7)18(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyCHAWOLWOPZAQOG-UHFFFAOYSA-N
XLogP1.11
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
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 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid?
The IUPAC name of 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid (CID 118697597) is 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid.
What is the SMILES notation for 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid?
The canonical SMILES for 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid is CS(=O)(=O)c1nnc(Cc2cccc(S(=O)O)c2)s1.
What is the InChIKey of 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid?
The InChIKey is CHAWOLWOPZAQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S3/c1-19(15,16)10-12-11-9(17-10)6-7-3-2-4-8(5-7)18(13)14/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid?
3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid has a molecular weight of 318.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinic acid is sourced from PubChem (CID 118697597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).