2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene

C12H9Cl2NO2S2 — CID 171355866

IUPAC2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C12H9Cl2NO2S2/c1-2-7-6-9(15(16)17)12(18-7)19-10-5-3-4-8(13)11(10)14/h3-6H,2H2,1H3
InChIKeyBVLPPHNZUKYMQB-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.68
Rot. Bonds4

About 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene

2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene (PubChem CID 171355866) has the molecular formula C12H9Cl2NO2S2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene
PubChem CID171355866
Molecular FormulaC12H9Cl2NO2S2
Molecular Weight334.25 g/mol
Exact Mass332.95
IUPAC Name2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C12H9Cl2NO2S2/c1-2-7-6-9(15(16)17)12(18-7)19-10-5-3-4-8(13)11(10)14/h3-6H,2H2,1H3
InChIKeyBVLPPHNZUKYMQB-UHFFFAOYSA-N
XLogP5.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.68
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene?
The IUPAC name of 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene (CID 171355866) is 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene.
What is the SMILES notation for 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene?
The canonical SMILES for 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene is CCc1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1.
What is the InChIKey of 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene?
The InChIKey is BVLPPHNZUKYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S2/c1-2-7-6-9(15(16)17)12(18-7)19-10-5-3-4-8(13)11(10)14/h3-6H,2H2,1H3.
What are the key properties of 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene?
2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene has a molecular weight of 334.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene is sourced from PubChem (CID 171355866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).