2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline

C18H22N2O3S — CID 11427974

IUPAC2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline
SMILESCCOc1ccc(C(Sc2ccccc2N)C(CC)[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O3S/c1-3-16(20(21)22)18(24-17-8-6-5-7-15(17)19)13-9-11-14(12-10-13)23-4-2/h5-12,16,18H,3-4,19H2,1-2H3
InChIKeyOEIJQXVGWMTUJN-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.56
Rot. Bonds8

About 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline

2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline (PubChem CID 11427974) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline
PubChem CID11427974
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline
SMILESCCOc1ccc(C(Sc2ccccc2N)C(CC)[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O3S/c1-3-16(20(21)22)18(24-17-8-6-5-7-15(17)19)13-9-11-14(12-10-13)23-4-2/h5-12,16,18H,3-4,19H2,1-2H3
InChIKeyOEIJQXVGWMTUJN-UHFFFAOYSA-N
XLogP4.56
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanyl}aniline
CID 2787879
2-[1-(4-Ethoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 340719
4-[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 2826416
4-Methyl-3-(n-propylthio)phenyl 4-nitrophenyl ether
CID 6452172
2-[1-(4-Methoxyphenyl)-2-nitro-butyl]sulfanylaniline
CID 11256033
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
4-Fluoro-2-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333614
2-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460534
3-(2-Aminophenylsulfanyl)-3-(4-methoxyphenyl)-2-nitro-1-phenylpropan-1-one
CID 129770259
2-(4-Methoxyphenyl)-3-nitro-4-phenyl-2,5-dihydro-1,5-benzothiazepine
CID 129770487
3-(2-Aminophenyl)sulfanyl-1-cyclopenta-2,4-dien-1-ylidene-3-(4-methoxyphenyl)propan-1-olate;cyclopenta-1,3-diene;iron(2+)
CID 139234508

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline (CID 11427974) is 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline is CCOc1ccc(C(Sc2ccccc2N)C(CC)[N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline?
The InChIKey is OEIJQXVGWMTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-16(20(21)22)18(24-17-8-6-5-7-15(17)19)13-9-11-14(12-10-13)23-4-2/h5-12,16,18H,3-4,19H2,1-2H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline?
2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline has a molecular weight of 346.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-2-nitrobutyl]sulfanylaniline is sourced from PubChem (CID 11427974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).