2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine

C11H15N3O4S — CID 3008558

IUPAC2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-8-2-3-9(10(6-8)14(17)18)11(7-13(15)16)19-5-4-12/h2-3,6,11H,4-5,7,12H2,1H3
InChIKeyYFIPCPGDLZTGIH-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.91
Rot. Bonds7

About 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine

2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008558) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008558
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-8-2-3-9(10(6-8)14(17)18)11(7-13(15)16)19-5-4-12/h2-3,6,11H,4-5,7,12H2,1H3
InChIKeyYFIPCPGDLZTGIH-UHFFFAOYSA-N
XLogP1.91
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
CID 23724975
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
1,4-dimethyl-2-nitrobenzene
CID 20849377
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine (CID 3008558) is 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine is Cc1ccc(C(C[N+](=O)[O-])SCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is YFIPCPGDLZTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-8-2-3-9(10(6-8)14(17)18)11(7-13(15)16)19-5-4-12/h2-3,6,11H,4-5,7,12H2,1H3.
What are the key properties of 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 285.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).