3-(3-tert-butylsulfanylpropoxy)aniline

C13H21NOS — CID 43174528

IUPAC3-(3-tert-butylsulfanylpropoxy)aniline
SMILESCC(C)(C)SCCCOc1cccc(N)c1
InChIInChI=1S/C13H21NOS/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3
InChIKeyZOALFSKZYVPGIN-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.57
Rot. Bonds5

About 3-(3-tert-butylsulfanylpropoxy)aniline

3-(3-tert-butylsulfanylpropoxy)aniline (PubChem CID 43174528) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(3-tert-butylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name3-(3-tert-butylsulfanylpropoxy)aniline
PubChem CID43174528
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(3-tert-butylsulfanylpropoxy)aniline
SMILESCC(C)(C)SCCCOc1cccc(N)c1
InChIInChI=1S/C13H21NOS/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3
InChIKeyZOALFSKZYVPGIN-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.57
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-ethylsulfanylpropoxy)aniline
CID 43366378
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160
CID 6410764
CID 6410764
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
3-(3-propoxypropoxy)aniline
CID 43247836
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfanylpropoxy)aniline?
The IUPAC name of 3-(3-tert-butylsulfanylpropoxy)aniline (CID 43174528) is 3-(3-tert-butylsulfanylpropoxy)aniline.
What is the SMILES notation for 3-(3-tert-butylsulfanylpropoxy)aniline?
The canonical SMILES for 3-(3-tert-butylsulfanylpropoxy)aniline is CC(C)(C)SCCCOc1cccc(N)c1.
What is the InChIKey of 3-(3-tert-butylsulfanylpropoxy)aniline?
The InChIKey is ZOALFSKZYVPGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,3)16-9-5-8-15-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3.
What are the key properties of 3-(3-tert-butylsulfanylpropoxy)aniline?
3-(3-tert-butylsulfanylpropoxy)aniline has a molecular weight of 239.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfanylpropoxy)aniline is sourced from PubChem (CID 43174528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).