4-methoxy-2-(1-phenylethylsulfanyl)aniline

C15H17NOS — CID 79518054

IUPAC4-methoxy-2-(1-phenylethylsulfanyl)aniline
SMILESCOc1ccc(N)c(SC(C)c2ccccc2)c1
InChIInChI=1S/C15H17NOS/c1-11(12-6-4-3-5-7-12)18-15-10-13(17-2)8-9-14(15)16/h3-11H,16H2,1-2H3
InChIKeyJMHHIVAQKUSARV-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.13
Rot. Bonds4

About 4-methoxy-2-(1-phenylethylsulfanyl)aniline

4-methoxy-2-(1-phenylethylsulfanyl)aniline (PubChem CID 79518054) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-methoxy-2-(1-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(1-phenylethylsulfanyl)aniline
PubChem CID79518054
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-methoxy-2-(1-phenylethylsulfanyl)aniline
SMILESCOc1ccc(N)c(SC(C)c2ccccc2)c1
InChIInChI=1S/C15H17NOS/c1-11(12-6-4-3-5-7-12)18-15-10-13(17-2)8-9-14(15)16/h3-11H,16H2,1-2H3
InChIKeyJMHHIVAQKUSARV-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1-phenylethylsulfanyl)aniline
CID 79528407
2-but-3-en-2-ylsulfanyl-4-methoxyaniline
CID 79518217
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
CID 79518067
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
2-chloro-4-(1-phenylethylsulfanyl)aniline
CID 79149539
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
5-methoxy-2-(1-phenylethoxy)aniline
CID 62058742
6-methoxy-2-(1-phenylethylsulfanyl)-1H-benzimidazole
CID 112775399
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
CID 61261653

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1-phenylethylsulfanyl)aniline?
The IUPAC name of 4-methoxy-2-(1-phenylethylsulfanyl)aniline (CID 79518054) is 4-methoxy-2-(1-phenylethylsulfanyl)aniline.
What is the SMILES notation for 4-methoxy-2-(1-phenylethylsulfanyl)aniline?
The canonical SMILES for 4-methoxy-2-(1-phenylethylsulfanyl)aniline is COc1ccc(N)c(SC(C)c2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-(1-phenylethylsulfanyl)aniline?
The InChIKey is JMHHIVAQKUSARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11(12-6-4-3-5-7-12)18-15-10-13(17-2)8-9-14(15)16/h3-11H,16H2,1-2H3.
What are the key properties of 4-methoxy-2-(1-phenylethylsulfanyl)aniline?
4-methoxy-2-(1-phenylethylsulfanyl)aniline has a molecular weight of 259.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1-phenylethylsulfanyl)aniline is sourced from PubChem (CID 79518054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).