2-deuterio-1,3-benzothiazole-6-sulfinate

C7H4NO2S2- — CID 170318901

IUPAC2-deuterio-1,3-benzothiazole-6-sulfinate
SMILES[2H]c1nc2ccc(S(=O)[O-])cc2s1
InChIInChI=1S/C7H5NO2S2/c9-12(10)5-1-2-6-7(3-5)11-4-8-6/h1-4H,(H,9,10)/p-1/i4D
InChIKeyHLHPQIKDBOUDKN-QYKNYGDISA-M
MW199.25 g/mol
LogP1.53
Rot. Bonds1

About 2-deuterio-1,3-benzothiazole-6-sulfinate

2-deuterio-1,3-benzothiazole-6-sulfinate (PubChem CID 170318901) has the molecular formula C7H4NO2S2- and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-deuterio-1,3-benzothiazole-6-sulfinate.

Molecular Properties

Compound Name2-deuterio-1,3-benzothiazole-6-sulfinate
PubChem CID170318901
Molecular FormulaC7H4NO2S2-
Molecular Weight199.25 g/mol
Exact Mass198.98
IUPAC Name2-deuterio-1,3-benzothiazole-6-sulfinate
SMILES[2H]c1nc2ccc(S(=O)[O-])cc2s1
InChIInChI=1S/C7H5NO2S2/c9-12(10)5-1-2-6-7(3-5)11-4-8-6/h1-4H,(H,9,10)/p-1/i4D
InChIKeyHLHPQIKDBOUDKN-QYKNYGDISA-M
XLogP1.53
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,3-benzothiazole-6-sulfinate
CID 67122946
1,2-benzothiazole-6-sulfinate
CID 68530575
sodium 1,3-benzoxazole-5-sulfinate
CID 165454534
quinazoline-7-sulfinate
CID 67247781
cinnoline-6-sulfinate
CID 67245906
2,4,5,6-tetradeuterio-1,3-benzothiazole
CID 71776398
2-methyl-1,3-benzoxazole-6-sulfinate
CID 20632666
ethyl (2S)-2-[(2-deuterio-1,3-benzothiazol-6-yl)amino]propanoate
CID 57195430
benzene-1,3,5-trisulfinate
CID 22598892
4-formyl-3-(methylamino)benzenesulfinate
CID 164569678
6-sulfinonaphthalene-2-sulfinate
CID 59930954
4-amino-3-methylbenzenesulfinate
CID 57056703

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1,3-benzothiazole-6-sulfinate?
The IUPAC name of 2-deuterio-1,3-benzothiazole-6-sulfinate (CID 170318901) is 2-deuterio-1,3-benzothiazole-6-sulfinate.
What is the SMILES notation for 2-deuterio-1,3-benzothiazole-6-sulfinate?
The canonical SMILES for 2-deuterio-1,3-benzothiazole-6-sulfinate is [2H]c1nc2ccc(S(=O)[O-])cc2s1.
What is the InChIKey of 2-deuterio-1,3-benzothiazole-6-sulfinate?
The InChIKey is HLHPQIKDBOUDKN-QYKNYGDISA-M. The full InChI is InChI=1S/C7H5NO2S2/c9-12(10)5-1-2-6-7(3-5)11-4-8-6/h1-4H,(H,9,10)/p-1/i4D.
What are the key properties of 2-deuterio-1,3-benzothiazole-6-sulfinate?
2-deuterio-1,3-benzothiazole-6-sulfinate has a molecular weight of 199.25 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1,3-benzothiazole-6-sulfinate is sourced from PubChem (CID 170318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).