benzyl 2-benzylsulfanylpropanoate

C17H18O2S — CID 70602196

IUPACbenzyl 2-benzylsulfanylpropanoate
SMILESCC(SCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20-13-16-10-6-3-7-11-16)17(18)19-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3
InChIKeyLFXTVSVKLKXSSI-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.05
Rot. Bonds6

About benzyl 2-benzylsulfanylpropanoate

benzyl 2-benzylsulfanylpropanoate (PubChem CID 70602196) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is benzyl 2-benzylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-benzylsulfanylpropanoate
PubChem CID70602196
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namebenzyl 2-benzylsulfanylpropanoate
SMILESCC(SCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20-13-16-10-6-3-7-11-16)17(18)19-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3
InChIKeyLFXTVSVKLKXSSI-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzylsulfanylpropanoate?
The IUPAC name of benzyl 2-benzylsulfanylpropanoate (CID 70602196) is benzyl 2-benzylsulfanylpropanoate.
What is the SMILES notation for benzyl 2-benzylsulfanylpropanoate?
The canonical SMILES for benzyl 2-benzylsulfanylpropanoate is CC(SCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzylsulfanylpropanoate?
The InChIKey is LFXTVSVKLKXSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-14(20-13-16-10-6-3-7-11-16)17(18)19-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3.
What are the key properties of benzyl 2-benzylsulfanylpropanoate?
benzyl 2-benzylsulfanylpropanoate has a molecular weight of 286.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzylsulfanylpropanoate is sourced from PubChem (CID 70602196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).