1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

C12H7Cl2NO3S2 — CID 46931952

IUPAC1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H7Cl2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKeyYQTNXNYANZYTBZ-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.32
Rot. Bonds4

About 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (PubChem CID 46931952) has the molecular formula C12H7Cl2NO3S2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
PubChem CID46931952
Molecular FormulaC12H7Cl2NO3S2
Molecular Weight348.23 g/mol
Exact Mass346.92
IUPAC Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H7Cl2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKeyYQTNXNYANZYTBZ-UHFFFAOYSA-N
XLogP5.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
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 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (CID 46931952) is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The InChIKey is YQTNXNYANZYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone has a molecular weight of 348.23 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 46931952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).