4-[3-(3-methylphenyl)sulfanylpropoxy]aniline

C16H19NOS — CID 61243241

IUPAC4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
SMILESCc1cccc(SCCCOc2ccc(N)cc2)c1
InChIInChI=1S/C16H19NOS/c1-13-4-2-5-16(12-13)19-11-3-10-18-15-8-6-14(17)7-9-15/h2,4-9,12H,3,10-11,17H2,1H3
InChIKeyDRPPNECLFPANNA-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.14
Rot. Bonds6

About 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline

4-[3-(3-methylphenyl)sulfanylpropoxy]aniline (PubChem CID 61243241) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
PubChem CID61243241
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
SMILESCc1cccc(SCCCOc2ccc(N)cc2)c1
InChIInChI=1S/C16H19NOS/c1-13-4-2-5-16(12-13)19-11-3-10-18-15-8-6-14(17)7-9-15/h2,4-9,12H,3,10-11,17H2,1H3
InChIKeyDRPPNECLFPANNA-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
9-(3-methylphenyl)sulfanylnonane-1-thiol
CID 105344760
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
CID 79127297
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The IUPAC name of 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline (CID 61243241) is 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline.
What is the SMILES notation for 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The canonical SMILES for 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline is Cc1cccc(SCCCOc2ccc(N)cc2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
The InChIKey is DRPPNECLFPANNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-13-4-2-5-16(12-13)19-11-3-10-18-15-8-6-14(17)7-9-15/h2,4-9,12H,3,10-11,17H2,1H3.
What are the key properties of 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline?
4-[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 4-[3-(3-methylphenyl)sulfanylpropoxy]aniline is sourced from PubChem (CID 61243241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).