benzyl 2-benzylsulfanylacetate

C16H16O2S — CID 563130

IUPACbenzyl 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(18-11-14-7-3-1-4-8-14)13-19-12-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyZUOUJUSJZRLCQO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.66
Rot. Bonds6

About benzyl 2-benzylsulfanylacetate

benzyl 2-benzylsulfanylacetate (PubChem CID 563130) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is benzyl 2-benzylsulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-benzylsulfanylacetate
PubChem CID563130
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namebenzyl 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(18-11-14-7-3-1-4-8-14)13-19-12-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyZUOUJUSJZRLCQO-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzylsulfanylacetate?
The IUPAC name of benzyl 2-benzylsulfanylacetate (CID 563130) is benzyl 2-benzylsulfanylacetate.
What is the SMILES notation for benzyl 2-benzylsulfanylacetate?
The canonical SMILES for benzyl 2-benzylsulfanylacetate is O=C(CSCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzylsulfanylacetate?
The InChIKey is ZUOUJUSJZRLCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(18-11-14-7-3-1-4-8-14)13-19-12-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of benzyl 2-benzylsulfanylacetate?
benzyl 2-benzylsulfanylacetate has a molecular weight of 272.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzylsulfanylacetate is sourced from PubChem (CID 563130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).