3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol

C12H18N2O3S — CID 80890381

IUPAC3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1cc(SCC(C)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-3-13-10-4-11(14(16)17)6-12(5-10)18-8-9(2)7-15/h4-6,9,13,15H,3,7-8H2,1-2H3
InChIKeyUIZOUCAPMDILBE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.75
Rot. Bonds7

About 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol

3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 80890381) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID80890381
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNc1cc(SCC(C)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-3-13-10-4-11(14(16)17)6-12(5-10)18-8-9(2)7-15/h4-6,9,13,15H,3,7-8H2,1-2H3
InChIKeyUIZOUCAPMDILBE-UHFFFAOYSA-N
XLogP2.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol (CID 80890381) is 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol is CCNc1cc(SCC(C)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is UIZOUCAPMDILBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-13-10-4-11(14(16)17)6-12(5-10)18-8-9(2)7-15/h4-6,9,13,15H,3,7-8H2,1-2H3.
What are the key properties of 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol?
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 270.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 80890381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).