2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine

C10H12Cl2N2O2S — CID 3008571

IUPAC2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2N2O2S/c11-7-1-2-8(9(12)5-7)10(6-14(15)16)17-4-3-13/h1-2,5,10H,3-4,6,13H2
InChIKeyPXLCIXMZHKLMSN-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.00
Rot. Bonds6

About 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine

2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008571) has the molecular formula C10H12Cl2N2O2S and a molecular weight of 295.19 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008571
Molecular FormulaC10H12Cl2N2O2S
Molecular Weight295.19 g/mol
Exact Mass294.00
IUPAC Name2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2N2O2S/c11-7-1-2-8(9(12)5-7)10(6-14(15)16)17-4-3-13/h1-2,5,10H,3-4,6,13H2
InChIKeyPXLCIXMZHKLMSN-UHFFFAOYSA-N
XLogP3.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.00
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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Related Compounds

Nitralamine Hydrochloride
CID 23724975
CID 15030
CID 15030
Nitralamine
CID 15031
2-[1-(4-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008564
2-[1-(4-Chlorophenyl)-2-nitro-propyl]sulfanylethanamine
CID 3008566
2-[1-(3-Chlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008570
2-[1-(3,4-Dichlorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008572
2-[1-(2,6-Dichlorophenyl)-2-nitro-butyl]sulfanylethanamine
CID 3008573
S-[(1R)-1-(2,4-dichlorophenyl)-2-nitroethyl] ethanethioate
CID 44185656
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethanamine
CID 101478110
Benzene, 1-chloro-4-[2-nitro-1-(2-propenylthio)ethyl]-
CID 586757
{2-[(2,4-Dichlorobenzyl)thio]ethyl}amine
CID 13628030

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine (CID 3008571) is 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is PXLCIXMZHKLMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2S/c11-7-1-2-8(9(12)5-7)10(6-14(15)16)17-4-3-13/h1-2,5,10H,3-4,6,13H2.
What are the key properties of 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 295.19 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).