1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone

C16H17NO2S — CID 116540903

IUPAC1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCCSc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11H,9-10,17H2,1H3
InChIKeyWPLXHIWUCGXHII-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.64
Rot. Bonds6

About 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone

1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone (PubChem CID 116540903) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
PubChem CID116540903
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCCSc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11H,9-10,17H2,1H3
InChIKeyWPLXHIWUCGXHII-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[5-amino-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541088
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
CID 3026891
N-[1-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79227708
N-[1-[2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79221819
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-(2-acetyl-4-aminophenoxy)-N-propan-2-ylpropanamide
CID 116540898

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone (CID 116540903) is 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone is CC(=O)c1cc(N)ccc1OCCSc1ccccc1.
What is the InChIKey of 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone?
The InChIKey is WPLXHIWUCGXHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11H,9-10,17H2,1H3.
What are the key properties of 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone?
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone has a molecular weight of 287.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone is sourced from PubChem (CID 116540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).