5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate

C8H6NO2S3- — CID 59104564

IUPAC5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate
SMILESCc1nc(-c2ccc(S(=O)[O-])s2)cs1
InChIInChI=1S/C8H7NO2S3/c1-5-9-6(4-12-5)7-2-3-8(13-7)14(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyKNDSENQOEPHTSA-UHFFFAOYSA-M
MW244.34 g/mol
LogP2.42
Rot. Bonds2

About 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate

5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate (PubChem CID 59104564) has the molecular formula C8H6NO2S3- and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate.

Molecular Properties

Compound Name5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate
PubChem CID59104564
Molecular FormulaC8H6NO2S3-
Molecular Weight244.34 g/mol
Exact Mass243.96
IUPAC Name5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate
SMILESCc1nc(-c2ccc(S(=O)[O-])s2)cs1
InChIInChI=1S/C8H7NO2S3/c1-5-9-6(4-12-5)7-2-3-8(13-7)14(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyKNDSENQOEPHTSA-UHFFFAOYSA-M
XLogP2.42
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate?
The IUPAC name of 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate (CID 59104564) is 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate.
What is the SMILES notation for 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate?
The canonical SMILES for 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate is Cc1nc(-c2ccc(S(=O)[O-])s2)cs1.
What is the InChIKey of 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate?
The InChIKey is KNDSENQOEPHTSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO2S3/c1-5-9-6(4-12-5)7-2-3-8(13-7)14(10)11/h2-4H,1H3,(H,10,11)/p-1.
What are the key properties of 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate?
5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate has a molecular weight of 244.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinate is sourced from PubChem (CID 59104564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).