2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine

C11H16N2O2S — CID 3008555

IUPAC2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C11H16N2O2S/c1-9-2-4-10(5-3-9)11(8-13(14)15)16-7-6-12/h2-5,11H,6-8,12H2,1H3
InChIKeyFQRGMDCQAKHQDH-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.00
Rot. Bonds6

About 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine

2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008555) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008555
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C11H16N2O2S/c1-9-2-4-10(5-3-9)11(8-13(14)15)16-7-6-12/h2-5,11H,6-8,12H2,1H3
InChIKeyFQRGMDCQAKHQDH-UHFFFAOYSA-N
XLogP2.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.00
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

1-Acetylthio-1-phenyl-2-nitroethane
CID 281443
2-[1-(2-Fluorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008577
S-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101478111
[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
CID 132568471
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
Benzyl(2-methyl-1-nitropropan-2-yl)sulfane
CID 14613816
2-Phenyl-2-propan-2-ylsulfanylethanamine
CID 3025557
Bis(2-nitro-1-phenylethyl) sulfide
CID 13956613
1-Fluoro-4-[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219125
2-(2-Nitro-1-phenyl-ethyl)sulfanylethanamine
CID 3008554
2-[1-(2,4-Dimethylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008556
2-[1-(4-Isopropylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008557

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine (CID 3008555) is 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine is Cc1ccc(C(C[N+](=O)[O-])SCCN)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is FQRGMDCQAKHQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9-2-4-10(5-3-9)11(8-13(14)15)16-7-6-12/h2-5,11H,6-8,12H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 240.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).