[4-(benzylsulfanylmethyl)phenyl] propanoate

C17H18O2S — CID 150328097

IUPAC[4-(benzylsulfanylmethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-2-17(18)19-16-10-8-15(9-11-16)13-20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyGPBJGPJHCBYKEY-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.44
Rot. Bonds6

About [4-(benzylsulfanylmethyl)phenyl] propanoate

[4-(benzylsulfanylmethyl)phenyl] propanoate (PubChem CID 150328097) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is [4-(benzylsulfanylmethyl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(benzylsulfanylmethyl)phenyl] propanoate
PubChem CID150328097
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name[4-(benzylsulfanylmethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-2-17(18)19-16-10-8-15(9-11-16)13-20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyGPBJGPJHCBYKEY-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
acetamide;phenyl propanoate
CID 175120271
[4-(aminomethyl)phenyl] propanoate
CID 23063742
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
phenyl butanoate;phenyl propanoate
CID 139490117
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfanylmethyl)phenyl] propanoate?
The IUPAC name of [4-(benzylsulfanylmethyl)phenyl] propanoate (CID 150328097) is [4-(benzylsulfanylmethyl)phenyl] propanoate.
What is the SMILES notation for [4-(benzylsulfanylmethyl)phenyl] propanoate?
The canonical SMILES for [4-(benzylsulfanylmethyl)phenyl] propanoate is CCC(=O)Oc1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of [4-(benzylsulfanylmethyl)phenyl] propanoate?
The InChIKey is GPBJGPJHCBYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-17(18)19-16-10-8-15(9-11-16)13-20-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of [4-(benzylsulfanylmethyl)phenyl] propanoate?
[4-(benzylsulfanylmethyl)phenyl] propanoate has a molecular weight of 286.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfanylmethyl)phenyl] propanoate is sourced from PubChem (CID 150328097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).