2-benzylsulfanyl-4,5-dimethoxyaniline

C15H17NO2S — CID 603670

IUPAC2-benzylsulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SCc2ccccc2)cc1OC
InChIInChI=1S/C15H17NO2S/c1-17-13-8-12(16)15(9-14(13)18-2)19-10-11-6-4-3-5-7-11/h3-9H,10,16H2,1-2H3
InChIKeyDXFYOYIUOPZMEL-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.58
Rot. Bonds5

About 2-benzylsulfanyl-4,5-dimethoxyaniline

2-benzylsulfanyl-4,5-dimethoxyaniline (PubChem CID 603670) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-4,5-dimethoxyaniline
PubChem CID603670
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-benzylsulfanyl-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SCc2ccccc2)cc1OC
InChIInChI=1S/C15H17NO2S/c1-17-13-8-12(16)15(9-14(13)18-2)19-10-11-6-4-3-5-7-11/h3-9H,10,16H2,1-2H3
InChIKeyDXFYOYIUOPZMEL-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.58
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

m-Anisidine, 4-((5-(phenylthio)pentyl)oxy)-
CID 60195
2-Amino-4,5-dimethoxybenzenethiol
CID 13589902
N-(3,4-dimethoxyphenyl)-1-phenylmethanesulfonamide
CID 778386
Benzenamine, 2-((4-aminophenyl)sulfonyl)-4,5-dimethoxy-
CID 60315
m-Anisidine, 4-((p-(methylsulfonyl)benzyl)oxy)-
CID 3032635
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
7-(Methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 47003128
4-Phenylthio-5-amino veratrole
CID 621535
Zinc, bis(2-(amino-kappaN)-4,5-dimethoxybenzenethiolato-kappaS)-, (T-4)-
CID 91668001
4-(3-(Phenylthio)propoxy)-m-anisidine
CID 3026891
2-[(3,4-Dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43304400
2-(4-Fluorophenyl)-5,6-dimethoxy-2,3-dihydro-1,3-benzothiazole
CID 143479590

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,5-dimethoxyaniline?
The IUPAC name of 2-benzylsulfanyl-4,5-dimethoxyaniline (CID 603670) is 2-benzylsulfanyl-4,5-dimethoxyaniline.
What is the SMILES notation for 2-benzylsulfanyl-4,5-dimethoxyaniline?
The canonical SMILES for 2-benzylsulfanyl-4,5-dimethoxyaniline is COc1cc(N)c(SCc2ccccc2)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-4,5-dimethoxyaniline?
The InChIKey is DXFYOYIUOPZMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-17-13-8-12(16)15(9-14(13)18-2)19-10-11-6-4-3-5-7-11/h3-9H,10,16H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4,5-dimethoxyaniline?
2-benzylsulfanyl-4,5-dimethoxyaniline has a molecular weight of 275.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,5-dimethoxyaniline is sourced from PubChem (CID 603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).