2-(cyclobutylmethylsulfanyl)-4-methoxyaniline

C12H17NOS — CID 79518188

IUPAC2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SCC2CCC2)c1
InChIInChI=1S/C12H17NOS/c1-14-10-5-6-11(13)12(7-10)15-8-9-3-2-4-9/h5-7,9H,2-4,8,13H2,1H3
InChIKeyIZYSPXHNOLASEL-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.17
Rot. Bonds4

About 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline

2-(cyclobutylmethylsulfanyl)-4-methoxyaniline (PubChem CID 79518188) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
PubChem CID79518188
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SCC2CCC2)c1
InChIInChI=1S/C12H17NOS/c1-14-10-5-6-11(13)12(7-10)15-8-9-3-2-4-9/h5-7,9H,2-4,8,13H2,1H3
InChIKeyIZYSPXHNOLASEL-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.17
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

[2-(cyclopentylmethylsulfanyl)-4-methoxyphenyl]methanamine
CID 81305086
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
CID 104768655
2-(2-cyclobutylethoxy)-4-methoxyaniline
CID 106199765
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
CID 107530273

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline?
The IUPAC name of 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline (CID 79518188) is 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline.
What is the SMILES notation for 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline?
The canonical SMILES for 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline is COc1ccc(N)c(SCC2CCC2)c1.
What is the InChIKey of 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline?
The InChIKey is IZYSPXHNOLASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-14-10-5-6-11(13)12(7-10)15-8-9-3-2-4-9/h5-7,9H,2-4,8,13H2,1H3.
What are the key properties of 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline?
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline has a molecular weight of 223.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfanyl)-4-methoxyaniline is sourced from PubChem (CID 79518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).