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

C12H18N2O2S — CID 3008556

IUPAC2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-9-3-4-11(10(2)7-9)12(8-14(15)16)17-6-5-13/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyDIBDUZBGCPCTCY-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.31
Rot. Bonds6

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

2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008556) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008556
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine
SMILESCc1ccc(C(C[N+](=O)[O-])SCCN)c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-9-3-4-11(10(2)7-9)12(8-14(15)16)17-6-5-13/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKeyDIBDUZBGCPCTCY-UHFFFAOYSA-N
XLogP2.31
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.31
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
2-(2-Nitro-1-phenyl-ethyl)sulfanylethanamine
CID 3008554
2-[2-Nitro-1-(p-tolyl)ethyl]sulfanylethanamine
CID 3008555
2-[1-(4-Isopropylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008557
4-[1-(2-Aminoethylsulfanyl)-2-nitro-ethyl]benzonitrile
CID 3008561
1,2-Bis(2-aminoethylthiomethyl)-4,5-dimethylbenzene
CID 12521224
(1-Butan-2-ylsulfanyl-2-nitroethyl)benzene
CID 24808827
(1-Ethylsulfanyl-2-nitroethyl)benzene
CID 86206028
1-tert-butyl-4-[[(1S)-2-nitro-1-phenylethyl]sulfanylmethyl]benzene
CID 101566035
1-Methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene
CID 134846957
Benzene, [2-nitro-1-(4-pentenylthio)ethyl]-
CID 568230
(2-Nitro-1-propylsulfanylethyl)benzene
CID 102479939

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine (CID 3008556) is 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine is Cc1ccc(C(C[N+](=O)[O-])SCCN)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is DIBDUZBGCPCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-3-4-11(10(2)7-9)12(8-14(15)16)17-6-5-13/h3-4,7,12H,5-6,8,13H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 254.35 g/mol, XLogP of 2.31, 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-dimethylphenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).