1,3-benzothiazol-2-yl hydrogen sulfite

C7H5NO3S2 — CID 57059233

IUPAC1,3-benzothiazol-2-yl hydrogen sulfite
SMILESO=S(O)Oc1nc2ccccc2s1
InChIInChI=1S/C7H5NO3S2/c9-13(10)11-7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10)
InChIKeyOARDLYMVMFQBRW-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.81
Rot. Bonds2

About 1,3-benzothiazol-2-yl hydrogen sulfite

1,3-benzothiazol-2-yl hydrogen sulfite (PubChem CID 57059233) has the molecular formula C7H5NO3S2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl hydrogen sulfite
PubChem CID57059233
Molecular FormulaC7H5NO3S2
Molecular Weight215.25 g/mol
Exact Mass214.97
IUPAC Name1,3-benzothiazol-2-yl hydrogen sulfite
SMILESO=S(O)Oc1nc2ccccc2s1
InChIInChI=1S/C7H5NO3S2/c9-13(10)11-7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10)
InChIKeyOARDLYMVMFQBRW-UHFFFAOYSA-N
XLogP1.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
bis(1,3-benzothiazol-2-amine);phosphoric acid
CID 175581696
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione
CID 89147543
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
CID 46906543

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl hydrogen sulfite?
The IUPAC name of 1,3-benzothiazol-2-yl hydrogen sulfite (CID 57059233) is 1,3-benzothiazol-2-yl hydrogen sulfite.
What is the SMILES notation for 1,3-benzothiazol-2-yl hydrogen sulfite?
The canonical SMILES for 1,3-benzothiazol-2-yl hydrogen sulfite is O=S(O)Oc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl hydrogen sulfite?
The InChIKey is OARDLYMVMFQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S2/c9-13(10)11-7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10).
What are the key properties of 1,3-benzothiazol-2-yl hydrogen sulfite?
1,3-benzothiazol-2-yl hydrogen sulfite has a molecular weight of 215.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl hydrogen sulfite is sourced from PubChem (CID 57059233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).