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

C12H10Cl2N2O2S2 — CID 46932238

IUPAC1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine
SMILESCC(N)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S2/c1-6(15)11-5-9(16(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-6H,15H2,1H3
InChIKeyKAQVYKCTHJFOJV-UHFFFAOYSA-N
MW349.26 g/mol
LogP5.13
Rot. Bonds4

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

1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine (PubChem CID 46932238) has the molecular formula C12H10Cl2N2O2S2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine
PubChem CID46932238
Molecular FormulaC12H10Cl2N2O2S2
Molecular Weight349.26 g/mol
Exact Mass347.96
IUPAC Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine
SMILESCC(N)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S2/c1-6(15)11-5-9(16(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-6H,15H2,1H3
InChIKeyKAQVYKCTHJFOJV-UHFFFAOYSA-N
XLogP5.13
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.13
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 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine (CID 46932238) is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine is CC(N)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine?
The InChIKey is KAQVYKCTHJFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S2/c1-6(15)11-5-9(16(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-6H,15H2,1H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine?
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanamine has a molecular weight of 349.26 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 46932238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).