5-nitrothiophene-3-sulfinic acid

C4H3NO4S2 — CID 165455784

IUPAC5-nitrothiophene-3-sulfinic acid
SMILESO=[N+]([O-])c1cc(S(=O)O)cs1
InChIInChI=1S/C4H3NO4S2/c6-5(7)4-1-3(2-10-4)11(8)9/h1-2H,(H,8,9)
InChIKeyXCNWVEXEZXIOAA-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.24
Rot. Bonds2

About 5-nitrothiophene-3-sulfinic acid

5-nitrothiophene-3-sulfinic acid (PubChem CID 165455784) has the molecular formula C4H3NO4S2 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-nitrothiophene-3-sulfinic acid.

Molecular Properties

Compound Name5-nitrothiophene-3-sulfinic acid
PubChem CID165455784
Molecular FormulaC4H3NO4S2
Molecular Weight193.20 g/mol
Exact Mass192.95
IUPAC Name5-nitrothiophene-3-sulfinic acid
SMILESO=[N+]([O-])c1cc(S(=O)O)cs1
InChIInChI=1S/C4H3NO4S2/c6-5(7)4-1-3(2-10-4)11(8)9/h1-2H,(H,8,9)
InChIKeyXCNWVEXEZXIOAA-UHFFFAOYSA-N
XLogP1.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-nitrothiophene-3-carboxylate
CID 6975462
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
(5-nitrothiophen-3-yl)methanamine
CID 60749253
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
4-methylsulfonyl-2-nitrothiophene
CID 5325931
2-[(5-nitrothiophen-3-yl)methyl]propanedioic acid
CID 170895363
(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
CID 12666429
4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
CID 60811033
carbamoyl 5-nitrothiophene-3-carboxylate
CID 175003959
4-amino-3-nitrobenzenesulfinic acid
CID 46911807
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353

Frequently Asked Questions

What is the IUPAC name of 5-nitrothiophene-3-sulfinic acid?
The IUPAC name of 5-nitrothiophene-3-sulfinic acid (CID 165455784) is 5-nitrothiophene-3-sulfinic acid.
What is the SMILES notation for 5-nitrothiophene-3-sulfinic acid?
The canonical SMILES for 5-nitrothiophene-3-sulfinic acid is O=[N+]([O-])c1cc(S(=O)O)cs1.
What is the InChIKey of 5-nitrothiophene-3-sulfinic acid?
The InChIKey is XCNWVEXEZXIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO4S2/c6-5(7)4-1-3(2-10-4)11(8)9/h1-2H,(H,8,9).
What are the key properties of 5-nitrothiophene-3-sulfinic acid?
5-nitrothiophene-3-sulfinic acid has a molecular weight of 193.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrothiophene-3-sulfinic acid is sourced from PubChem (CID 165455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).