2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine

C13H20N2O2S — CID 3008557

IUPAC2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine
SMILESCC(C)c1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C13H20N2O2S/c1-10(2)11-3-5-12(6-4-11)13(9-15(16)17)18-8-7-14/h3-6,10,13H,7-9,14H2,1-2H3
InChIKeyTZHOCHAJEBYTQV-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.82
Rot. Bonds7

About 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine

2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine (PubChem CID 3008557) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine
PubChem CID3008557
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine
SMILESCC(C)c1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C13H20N2O2S/c1-10(2)11-3-5-12(6-4-11)13(9-15(16)17)18-8-7-14/h3-6,10,13H,7-9,14H2,1-2H3
InChIKeyTZHOCHAJEBYTQV-UHFFFAOYSA-N
XLogP2.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.82
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

2-[1-(2-Fluorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008577
[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
CID 132568471
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
2-(2-Nitro-1-phenyl-ethyl)sulfanylethanamine
CID 3008554
2-[2-Nitro-1-(p-tolyl)ethyl]sulfanylethanamine
CID 3008555
2-[1-(2,4-Dimethylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008556
4-[1-(2-Aminoethylsulfanyl)-2-nitro-ethyl]benzonitrile
CID 3008561
(1-Nitromethyl-cyclohexylsulfanylmethyl)-benzene
CID 13956609
(2-Methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene
CID 14613818
[1,1-Bis(ethylsulfanyl)-2-nitroethyl]benzene
CID 13227133
(1-Butan-2-ylsulfanyl-2-nitroethyl)benzene
CID 24808827
(1-Ethylsulfanyl-2-nitroethyl)benzene
CID 86206028

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine?
The IUPAC name of 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine (CID 3008557) is 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine.
What is the SMILES notation for 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine?
The canonical SMILES for 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine is CC(C)c1ccc(C(C[N+](=O)[O-])SCCN)cc1.
What is the InChIKey of 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine?
The InChIKey is TZHOCHAJEBYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(2)11-3-5-12(6-4-11)13(9-15(16)17)18-8-7-14/h3-6,10,13H,7-9,14H2,1-2H3.
What are the key properties of 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine?
2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine has a molecular weight of 268.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]sulfanylethanamine is sourced from PubChem (CID 3008557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).