2-(2-nitrothiophen-3-yl)sulfanylacetic acid

C6H5NO4S2 — CID 4229372

IUPAC2-(2-nitrothiophen-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9)
InChIKeyMEEZSVKAWULOFH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.83
Rot. Bonds4

About 2-(2-nitrothiophen-3-yl)sulfanylacetic acid

2-(2-nitrothiophen-3-yl)sulfanylacetic acid (PubChem CID 4229372) has the molecular formula C6H5NO4S2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2-nitrothiophen-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-nitrothiophen-3-yl)sulfanylacetic acid
PubChem CID4229372
Molecular FormulaC6H5NO4S2
Molecular Weight219.24 g/mol
Exact Mass218.97
IUPAC Name2-(2-nitrothiophen-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9)
InChIKeyMEEZSVKAWULOFH-UHFFFAOYSA-N
XLogP1.83
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrothiophen-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-nitrothiophen-3-yl)sulfanylacetic acid (CID 4229372) is 2-(2-nitrothiophen-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-nitrothiophen-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-nitrothiophen-3-yl)sulfanylacetic acid is O=C(O)CSc1ccsc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrothiophen-3-yl)sulfanylacetic acid?
The InChIKey is MEEZSVKAWULOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9).
What are the key properties of 2-(2-nitrothiophen-3-yl)sulfanylacetic acid?
2-(2-nitrothiophen-3-yl)sulfanylacetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrothiophen-3-yl)sulfanylacetic acid is sourced from PubChem (CID 4229372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).