1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate

C19H24O3S — CID 70396205

IUPAC1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
SMILESCOC(C)=O.COc1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C16H18OS.C3H6O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14;1-3(4)5-2/h2-4,6-7,9-12H,5,8,13H2,1H3;1-2H3
InChIKeyJFPDIZRGYUYJEJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.60
Rot. Bonds6

About 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate

1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate (PubChem CID 70396205) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate.

Molecular Properties

Compound Name1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
PubChem CID70396205
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Name1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
SMILESCOC(C)=O.COc1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C16H18OS.C3H6O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14;1-3(4)5-2/h2-4,6-7,9-12H,5,8,13H2,1H3;1-2H3
InChIKeyJFPDIZRGYUYJEJ-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43909022
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate?
The IUPAC name of 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate (CID 70396205) is 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate.
What is the SMILES notation for 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate?
The canonical SMILES for 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate is COC(C)=O.COc1ccc(SCCCc2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate?
The InChIKey is JFPDIZRGYUYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS.C3H6O2/c1-17-15-9-11-16(12-10-15)18-13-5-8-14-6-3-2-4-7-14;1-3(4)5-2/h2-4,6-7,9-12H,5,8,13H2,1H3;1-2H3.
What are the key properties of 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate?
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate has a molecular weight of 332.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate is sourced from PubChem (CID 70396205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).