2-(3-methoxyphenyl)sulfanyl-5-nitroaniline

C13H12N2O3S — CID 62506493

IUPAC2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
SMILESCOc1cccc(Sc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C13H12N2O3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(15(16)17)7-12(13)14/h2-8H,14H2,1H3
InChIKeyZOVWOVFGVQUFGP-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.34
Rot. Bonds4

About 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline

2-(3-methoxyphenyl)sulfanyl-5-nitroaniline (PubChem CID 62506493) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
PubChem CID62506493
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
SMILESCOc1cccc(Sc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C13H12N2O3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(15(16)17)7-12(13)14/h2-8H,14H2,1H3
InChIKeyZOVWOVFGVQUFGP-UHFFFAOYSA-N
XLogP3.34
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.34
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-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
CID 43331004
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
4-chloro-2-(3-methoxyphenyl)sulfanylaniline
CID 115469501
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline (CID 62506493) is 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline is COc1cccc(Sc2ccc([N+](=O)[O-])cc2N)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline?
The InChIKey is ZOVWOVFGVQUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-10-3-2-4-11(8-10)19-13-6-5-9(15(16)17)7-12(13)14/h2-8H,14H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline?
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline has a molecular weight of 276.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 62506493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).