1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone

C19H22O2S — CID 112768989

IUPAC1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCCCc1ccccc1
InChIInChI=1S/C19H22O2S/c1-16(20)18-11-5-6-12-19(18)21-13-15-22-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyNPXLTTHNDRFTKD-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.63
Rot. Bonds9

About 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone

1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone (PubChem CID 112768989) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
PubChem CID112768989
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCCCc1ccccc1
InChIInChI=1S/C19H22O2S/c1-16(20)18-11-5-6-12-19(18)21-13-15-22-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyNPXLTTHNDRFTKD-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
CID 66226580
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone
CID 66290961
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone (CID 112768989) is 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSCCCc1ccccc1.
What is the InChIKey of 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone?
The InChIKey is NPXLTTHNDRFTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-16(20)18-11-5-6-12-19(18)21-13-15-22-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12H,7,10,13-15H2,1H3.
What are the key properties of 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone?
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone has a molecular weight of 314.45 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 112768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).