3-[1-(4-methoxyphenyl)sulfanylethyl]aniline

C15H17NOS — CID 61261653

IUPAC3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
SMILESCOc1ccc(SC(C)c2cccc(N)c2)cc1
InChIInChI=1S/C15H17NOS/c1-11(12-4-3-5-13(16)10-12)18-15-8-6-14(17-2)7-9-15/h3-11H,16H2,1-2H3
InChIKeyIYTCTPPVIFSOED-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.13
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline

3-[1-(4-methoxyphenyl)sulfanylethyl]aniline (PubChem CID 61261653) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
PubChem CID61261653
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
SMILESCOc1ccc(SC(C)c2cccc(N)c2)cc1
InChIInChI=1S/C15H17NOS/c1-11(12-4-3-5-13(16)10-12)18-15-8-6-14(17-2)7-9-15/h3-11H,16H2,1-2H3
InChIKeyIYTCTPPVIFSOED-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline
CID 63238126
3-(1-phenylethylsulfanyl)aniline
CID 23120267
3-(1-pyrimidin-2-ylsulfanylethyl)aniline
CID 61262589
1-(4-methoxyphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017416
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
2-(3-aminophenyl)-N-(4-methoxyphenyl)propanamide
CID 106590702
3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748804
3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline
CID 18347065
(1S,2S)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethanol
CID 101428948
3-[(1-cyclohexylethylamino)-(4-methoxyphenyl)methyl]aniline
CID 18334181
3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
CID 70189187
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline?
The IUPAC name of 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline (CID 61261653) is 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline?
The canonical SMILES for 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline is COc1ccc(SC(C)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline?
The InChIKey is IYTCTPPVIFSOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11(12-4-3-5-13(16)10-12)18-15-8-6-14(17-2)7-9-15/h3-11H,16H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline?
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline has a molecular weight of 259.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 61261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).