4,5-dimethoxy-2-phenylsulfanylaniline

C14H15NO2S — CID 621535

IUPAC4,5-dimethoxy-2-phenylsulfanylaniline
SMILESCOc1cc(N)c(Sc2ccccc2)cc1OC
InChIInChI=1S/C14H15NO2S/c1-16-12-8-11(15)14(9-13(12)17-2)18-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3
InChIKeyPZLLWXIVUKYUNF-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.44
Rot. Bonds4

About 4,5-dimethoxy-2-phenylsulfanylaniline

4,5-dimethoxy-2-phenylsulfanylaniline (PubChem CID 621535) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4,5-dimethoxy-2-phenylsulfanylaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-phenylsulfanylaniline
PubChem CID621535
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4,5-dimethoxy-2-phenylsulfanylaniline
SMILESCOc1cc(N)c(Sc2ccccc2)cc1OC
InChIInChI=1S/C14H15NO2S/c1-16-12-8-11(15)14(9-13(12)17-2)18-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3
InChIKeyPZLLWXIVUKYUNF-UHFFFAOYSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1004366
Benzene, 1,1'-thiobis(4,5-dimethoxy-2-nitro-
CID 633876
3,4-dimethoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 778398
m-Anisidine, 4-((5-(phenylthio)pentyl)oxy)-
CID 60195
2-Amino-4,5-dimethoxybenzenethiol
CID 13589902
2-Aminophenyl 4-methoxyphenyl sulfide
CID 361295
Benzenamine, 2-((4-aminophenyl)sulfonyl)-4,5-dimethoxy-
CID 60315
Benzene, 1,2-dimethoxy-4-nitro-5-((4-nitrophenyl)thio)-
CID 3044230
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
Imidodicarbonimidic diamide, N-(4-((2-amino-4,5-dimethoxyphenyl)thio)phenyl)-
CID 3044232
1,2-Dimethoxy-4-nitro-5-(4-nitrobenzene-1-sulfinyl)benzene
CID 3044233
Benzene, 1,2-dimethoxy-4-nitro-5-((4-nitrophenyl)sulfonyl)-
CID 3044234

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-phenylsulfanylaniline?
The IUPAC name of 4,5-dimethoxy-2-phenylsulfanylaniline (CID 621535) is 4,5-dimethoxy-2-phenylsulfanylaniline.
What is the SMILES notation for 4,5-dimethoxy-2-phenylsulfanylaniline?
The canonical SMILES for 4,5-dimethoxy-2-phenylsulfanylaniline is COc1cc(N)c(Sc2ccccc2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-phenylsulfanylaniline?
The InChIKey is PZLLWXIVUKYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-16-12-8-11(15)14(9-13(12)17-2)18-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-phenylsulfanylaniline?
4,5-dimethoxy-2-phenylsulfanylaniline has a molecular weight of 261.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-phenylsulfanylaniline is sourced from PubChem (CID 621535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).