2-(methylsulfanylmethoxy)aniline

C8H11NOS — CID 71337574

IUPAC2-(methylsulfanylmethoxy)aniline
SMILESCSCOc1ccccc1N
InChIInChI=1S/C8H11NOS/c1-11-6-10-8-5-3-2-4-7(8)9/h2-5H,6,9H2,1H3
InChIKeyLMWBNINQDIQFHQ-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.97
Rot. Bonds3

About 2-(methylsulfanylmethoxy)aniline

2-(methylsulfanylmethoxy)aniline (PubChem CID 71337574) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethoxy)aniline.

Molecular Properties

Compound Name2-(methylsulfanylmethoxy)aniline
PubChem CID71337574
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-(methylsulfanylmethoxy)aniline
SMILESCSCOc1ccccc1N
InChIInChI=1S/C8H11NOS/c1-11-6-10-8-5-3-2-4-7(8)9/h2-5H,6,9H2,1H3
InChIKeyLMWBNINQDIQFHQ-UHFFFAOYSA-N
XLogP1.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyaniline;molecular hydrogen
CID 144877970
(2-aminophenoxy)methanol
CID 22976615
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline
CID 114236527
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
2-octoxyaniline
CID 14747235
1-(methylsulfanylmethoxy)-2-prop-2-enylbenzene
CID 14224427
2-ethoxyaniline;propan-2-one
CID 517004
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
2-[2-(2-phenylmethoxyethoxy)ethoxy]aniline
CID 89308088

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethoxy)aniline?
The IUPAC name of 2-(methylsulfanylmethoxy)aniline (CID 71337574) is 2-(methylsulfanylmethoxy)aniline.
What is the SMILES notation for 2-(methylsulfanylmethoxy)aniline?
The canonical SMILES for 2-(methylsulfanylmethoxy)aniline is CSCOc1ccccc1N.
What is the InChIKey of 2-(methylsulfanylmethoxy)aniline?
The InChIKey is LMWBNINQDIQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-11-6-10-8-5-3-2-4-7(8)9/h2-5H,6,9H2,1H3.
What are the key properties of 2-(methylsulfanylmethoxy)aniline?
2-(methylsulfanylmethoxy)aniline has a molecular weight of 169.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethoxy)aniline is sourced from PubChem (CID 71337574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).