3-[3-(3-methylphenyl)sulfanylpropoxy]aniline

C16H19NOS — CID 61243243

IUPAC3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
SMILESCc1cccc(SCCCOc2cccc(N)c2)c1
InChIInChI=1S/C16H19NOS/c1-13-5-2-8-16(11-13)19-10-4-9-18-15-7-3-6-14(17)12-15/h2-3,5-8,11-12H,4,9-10,17H2,1H3
InChIKeyGYYXRWKTCPIROE-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline

3-[3-(3-methylphenyl)sulfanylpropoxy]aniline (PubChem CID 61243243) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
PubChem CID61243243
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
SMILESCc1cccc(SCCCOc2cccc(N)c2)c1
InChIInChI=1S/C16H19NOS/c1-13-5-2-8-16(11-13)19-10-4-9-18-15-7-3-6-14(17)12-15/h2-3,5-8,11-12H,4,9-10,17H2,1H3
InChIKeyGYYXRWKTCPIROE-UHFFFAOYSA-N
XLogP4.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.14
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

4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289
CID 6410764
CID 6410764
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The IUPAC name of 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline (CID 61243243) is 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline.
What is the SMILES notation for 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The canonical SMILES for 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline is Cc1cccc(SCCCOc2cccc(N)c2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The InChIKey is GYYXRWKTCPIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-13-5-2-8-16(11-13)19-10-4-9-18-15-7-3-6-14(17)12-15/h2-3,5-8,11-12H,4,9-10,17H2,1H3.
What are the key properties of 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline has a molecular weight of 273.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)sulfanylpropoxy]aniline is sourced from PubChem (CID 61243243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).