2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine

C12H16Cl2N2O2S — CID 3008573

IUPAC2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine
SMILESCCC(C(SCCN)c1c(Cl)cccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-10(16(17)18)12(19-7-6-15)11-8(13)4-3-5-9(11)14/h3-5,10,12H,2,6-7,15H2,1H3
InChIKeyGXHLIVXFVFVNFB-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.78
Rot. Bonds7

About 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine

2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine (PubChem CID 3008573) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine
PubChem CID3008573
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Name2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine
SMILESCCC(C(SCCN)c1c(Cl)cccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-10(16(17)18)12(19-7-6-15)11-8(13)4-3-5-9(11)14/h3-5,10,12H,2,6-7,15H2,1H3
InChIKeyGXHLIVXFVFVNFB-UHFFFAOYSA-N
XLogP3.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine?
The IUPAC name of 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine (CID 3008573) is 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine is CCC(C(SCCN)c1c(Cl)cccc1Cl)[N+](=O)[O-].
What is the InChIKey of 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine?
The InChIKey is GXHLIVXFVFVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-2-10(16(17)18)12(19-7-6-15)11-8(13)4-3-5-9(11)14/h3-5,10,12H,2,6-7,15H2,1H3.
What are the key properties of 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine?
2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine has a molecular weight of 323.25 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichlorophenyl)-2-nitrobutyl]sulfanylethanamine is sourced from PubChem (CID 3008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).