3-[2-(2-methylpropylsulfanyl)ethoxy]aniline

C12H19NOS — CID 43366405

IUPAC3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
SMILESCC(C)CSCCOc1cccc(N)c1
InChIInChI=1S/C12H19NOS/c1-10(2)9-15-7-6-14-12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9,13H2,1-2H3
InChIKeyJTCZQWMTLMBUCE-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline

3-[2-(2-methylpropylsulfanyl)ethoxy]aniline (PubChem CID 43366405) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
PubChem CID43366405
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
SMILESCC(C)CSCCOc1cccc(N)c1
InChIInChI=1S/C12H19NOS/c1-10(2)9-15-7-6-14-12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9,13H2,1-2H3
InChIKeyJTCZQWMTLMBUCE-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.04
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'}

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Related Compounds

3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
1-[2-(3-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66219215
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
CID 82182902
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
1-(2-methylpropyl)-4-[2-(2-methylpropylsulfanyl)ethoxy]benzene
CID 139383888
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline?
The IUPAC name of 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline (CID 43366405) is 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline is CC(C)CSCCOc1cccc(N)c1.
What is the InChIKey of 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline?
The InChIKey is JTCZQWMTLMBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(2)9-15-7-6-14-12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9,13H2,1-2H3.
What are the key properties of 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline?
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline has a molecular weight of 225.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropylsulfanyl)ethoxy]aniline is sourced from PubChem (CID 43366405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).