2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline

C12H12N2O4S3 — CID 2828715

IUPAC2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline
SMILESCCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1
InChIInChI=1S/C12H12N2O4S3/c1-2-21(17,18)11-7-9(14(15)16)12(20-11)19-10-6-4-3-5-8(10)13/h3-7H,2,13H2,1H3
InChIKeyQDONCQOUXLTDJV-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.18
Rot. Bonds5

About 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline

2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline (PubChem CID 2828715) has the molecular formula C12H12N2O4S3 and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline
PubChem CID2828715
Molecular FormulaC12H12N2O4S3
Molecular Weight344.44 g/mol
Exact Mass344.00
IUPAC Name2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline
SMILESCCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1
InChIInChI=1S/C12H12N2O4S3/c1-2-21(17,18)11-7-9(14(15)16)12(20-11)19-10-6-4-3-5-8(10)13/h3-7H,2,13H2,1H3
InChIKeyQDONCQOUXLTDJV-UHFFFAOYSA-N
XLogP3.18
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline?
The IUPAC name of 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline (CID 2828715) is 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline.
What is the SMILES notation for 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline?
The canonical SMILES for 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline is CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1.
What is the InChIKey of 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline?
The InChIKey is QDONCQOUXLTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S3/c1-2-21(17,18)11-7-9(14(15)16)12(20-11)19-10-6-4-3-5-8(10)13/h3-7H,2,13H2,1H3.
What are the key properties of 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline?
2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline has a molecular weight of 344.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfonyl-3-nitrothiophen-2-yl)sulfanylaniline is sourced from PubChem (CID 2828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).