3-(ethoxymethylsulfanyl)-4-methylaniline

C10H15NOS — CID 79140863

IUPAC3-(ethoxymethylsulfanyl)-4-methylaniline
SMILESCCOCSc1cc(N)ccc1C
InChIInChI=1S/C10H15NOS/c1-3-12-7-13-10-6-9(11)5-4-8(10)2/h4-6H,3,7,11H2,1-2H3
InChIKeyQQNUHUQIIHKBHY-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.66
Rot. Bonds4

About 3-(ethoxymethylsulfanyl)-4-methylaniline

3-(ethoxymethylsulfanyl)-4-methylaniline (PubChem CID 79140863) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-(ethoxymethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name3-(ethoxymethylsulfanyl)-4-methylaniline
PubChem CID79140863
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-(ethoxymethylsulfanyl)-4-methylaniline
SMILESCCOCSc1cc(N)ccc1C
InChIInChI=1S/C10H15NOS/c1-3-12-7-13-10-6-9(11)5-4-8(10)2/h4-6H,3,7,11H2,1-2H3
InChIKeyQQNUHUQIIHKBHY-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene
CID 86790511
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
3-(furan-2-ylmethylsulfanyl)-4-methylaniline
CID 62588700
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
CID 79140779
3-(ethoxymethoxy)-4-methylaniline
CID 65364310

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylsulfanyl)-4-methylaniline?
The IUPAC name of 3-(ethoxymethylsulfanyl)-4-methylaniline (CID 79140863) is 3-(ethoxymethylsulfanyl)-4-methylaniline.
What is the SMILES notation for 3-(ethoxymethylsulfanyl)-4-methylaniline?
The canonical SMILES for 3-(ethoxymethylsulfanyl)-4-methylaniline is CCOCSc1cc(N)ccc1C.
What is the InChIKey of 3-(ethoxymethylsulfanyl)-4-methylaniline?
The InChIKey is QQNUHUQIIHKBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-3-12-7-13-10-6-9(11)5-4-8(10)2/h4-6H,3,7,11H2,1-2H3.
What are the key properties of 3-(ethoxymethylsulfanyl)-4-methylaniline?
3-(ethoxymethylsulfanyl)-4-methylaniline has a molecular weight of 197.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).