4-chloro-3-(3-phenoxypropylsulfanyl)aniline

C15H16ClNOS — CID 79133546

IUPAC4-chloro-3-(3-phenoxypropylsulfanyl)aniline
SMILESNc1ccc(Cl)c(SCCCOc2ccccc2)c1
InChIInChI=1S/C15H16ClNOS/c16-14-8-7-12(17)11-15(14)19-10-4-9-18-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2
InChIKeyGJGLVXMGIQVLOT-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.48
Rot. Bonds6

About 4-chloro-3-(3-phenoxypropylsulfanyl)aniline

4-chloro-3-(3-phenoxypropylsulfanyl)aniline (PubChem CID 79133546) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-chloro-3-(3-phenoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-phenoxypropylsulfanyl)aniline
PubChem CID79133546
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-chloro-3-(3-phenoxypropylsulfanyl)aniline
SMILESNc1ccc(Cl)c(SCCCOc2ccccc2)c1
InChIInChI=1S/C15H16ClNOS/c16-14-8-7-12(17)11-15(14)19-10-4-9-18-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2
InChIKeyGJGLVXMGIQVLOT-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.48
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-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79134444
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
5-methyl-2-(2-phenoxyethylsulfanyl)aniline
CID 43302590
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
CID 43303136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-phenoxypropylsulfanyl)aniline?
The IUPAC name of 4-chloro-3-(3-phenoxypropylsulfanyl)aniline (CID 79133546) is 4-chloro-3-(3-phenoxypropylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-3-(3-phenoxypropylsulfanyl)aniline?
The canonical SMILES for 4-chloro-3-(3-phenoxypropylsulfanyl)aniline is Nc1ccc(Cl)c(SCCCOc2ccccc2)c1.
What is the InChIKey of 4-chloro-3-(3-phenoxypropylsulfanyl)aniline?
The InChIKey is GJGLVXMGIQVLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c16-14-8-7-12(17)11-15(14)19-10-4-9-18-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2.
What are the key properties of 4-chloro-3-(3-phenoxypropylsulfanyl)aniline?
4-chloro-3-(3-phenoxypropylsulfanyl)aniline has a molecular weight of 293.82 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-phenoxypropylsulfanyl)aniline is sourced from PubChem (CID 79133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).