3-(1-benzylsulfanylethyl)aniline

C15H17NS — CID 61263874

IUPAC3-(1-benzylsulfanylethyl)aniline
SMILESCC(SCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C15H17NS/c1-12(14-8-5-9-15(16)10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3
InChIKeyAYVFTMINHIJQHP-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.26
Rot. Bonds4

About 3-(1-benzylsulfanylethyl)aniline

3-(1-benzylsulfanylethyl)aniline (PubChem CID 61263874) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(1-benzylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-(1-benzylsulfanylethyl)aniline
PubChem CID61263874
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name3-(1-benzylsulfanylethyl)aniline
SMILESCC(SCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C15H17NS/c1-12(14-8-5-9-15(16)10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3
InChIKeyAYVFTMINHIJQHP-UHFFFAOYSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748804
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
3-(1-phenylethylsulfanyl)aniline
CID 23120267
2-benzylsulfanyl-3-methyl-1-phenylbutan-1-amine
CID 64622173
3-(1-pyridin-2-ylsulfanylethyl)aniline
CID 61261842
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
3-(1-pyrimidin-2-ylsulfanylethyl)aniline
CID 61262589
3-(4-methylpentan-2-yl)aniline
CID 15215881
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
3-(1-diphenylphosphanylethyl)aniline
CID 151885183
N-(5-amino-2-fluorophenyl)-2-benzylsulfanylpropanamide
CID 43098969
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanylethyl)aniline?
The IUPAC name of 3-(1-benzylsulfanylethyl)aniline (CID 61263874) is 3-(1-benzylsulfanylethyl)aniline.
What is the SMILES notation for 3-(1-benzylsulfanylethyl)aniline?
The canonical SMILES for 3-(1-benzylsulfanylethyl)aniline is CC(SCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of 3-(1-benzylsulfanylethyl)aniline?
The InChIKey is AYVFTMINHIJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-12(14-8-5-9-15(16)10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3.
What are the key properties of 3-(1-benzylsulfanylethyl)aniline?
3-(1-benzylsulfanylethyl)aniline has a molecular weight of 243.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanylethyl)aniline is sourced from PubChem (CID 61263874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).