3-[2-(4-nitrophenyl)sulfinylethoxy]aniline

C14H14N2O4S — CID 61289040

IUPAC3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
SMILESNc1cccc(OCCS(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c15-11-2-1-3-13(10-11)20-8-9-21(19)14-6-4-12(5-7-14)16(17)18/h1-7,10H,8-9,15H2
InChIKeyRCXHMYRTORHGSY-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.36
Rot. Bonds6

About 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline

3-[2-(4-nitrophenyl)sulfinylethoxy]aniline (PubChem CID 61289040) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
PubChem CID61289040
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
SMILESNc1cccc(OCCS(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H14N2O4S/c15-11-2-1-3-13(10-11)20-8-9-21(19)14-6-4-12(5-7-14)16(17)18/h1-7,10H,8-9,15H2
InChIKeyRCXHMYRTORHGSY-UHFFFAOYSA-N
XLogP2.36
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.36
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

3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
CID 61288016
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
1-butylsulfinyl-4-nitrobenzene
CID 12617400
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline?
The IUPAC name of 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline (CID 61289040) is 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline.
What is the SMILES notation for 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline?
The canonical SMILES for 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline is Nc1cccc(OCCS(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline?
The InChIKey is RCXHMYRTORHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-11-2-1-3-13(10-11)20-8-9-21(19)14-6-4-12(5-7-14)16(17)18/h1-7,10H,8-9,15H2.
What are the key properties of 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline?
3-[2-(4-nitrophenyl)sulfinylethoxy]aniline has a molecular weight of 306.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)sulfinylethoxy]aniline is sourced from PubChem (CID 61289040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).