N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline

C12H18N2O2S — CID 115886103

IUPACN-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
SMILESCCSCC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-4-17-8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3
InChIKeyMPSMOSVRYWDEOS-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.46
Rot. Bonds6

About N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline

N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline (PubChem CID 115886103) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
PubChem CID115886103
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
SMILESCCSCC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-4-17-8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3
InChIKeyMPSMOSVRYWDEOS-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 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 ≤ 53.46
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

N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-5-nitroaniline
CID 113499138
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
CID 75515219
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline (CID 115886103) is N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline is CCSCC(C)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline?
The InChIKey is MPSMOSVRYWDEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-17-8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3.
What are the key properties of N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline?
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline has a molecular weight of 254.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 115886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).