5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline

C14H14N2O3S — CID 58010335

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9,15H2,1H3
InChIKeyMWMRWBPSFGPNPK-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.48
Rot. Bonds5

About 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline

5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline (PubChem CID 58010335) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
PubChem CID58010335
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9,15H2,1H3
InChIKeyMWMRWBPSFGPNPK-UHFFFAOYSA-N
XLogP3.48
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.48
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

methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
CID 90134553
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline (CID 58010335) is 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline is COc1ccc(CSc2ccc([N+](=O)[O-])c(N)c2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline?
The InChIKey is MWMRWBPSFGPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-11-4-2-10(3-5-11)9-20-12-6-7-14(16(17)18)13(15)8-12/h2-8H,9,15H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline?
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline has a molecular weight of 290.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline is sourced from PubChem (CID 58010335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).