3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one

C18H18O2S — CID 3062475

IUPAC3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one
SMILESO=C1OCC(c2ccccc2)C1CSCc1ccccc1
InChIInChI=1S/C18H18O2S/c19-18-17(13-21-12-14-7-3-1-4-8-14)16(11-20-18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyDMKABGOSIRZRPZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.88
Rot. Bonds5

About 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one

3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one (PubChem CID 3062475) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one
PubChem CID3062475
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one
SMILESO=C1OCC(c2ccccc2)C1CSCc1ccccc1
InChIInChI=1S/C18H18O2S/c19-18-17(13-21-12-14-7-3-1-4-8-14)16(11-20-18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyDMKABGOSIRZRPZ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one?
The IUPAC name of 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one (CID 3062475) is 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one?
The canonical SMILES for 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one is O=C1OCC(c2ccccc2)C1CSCc1ccccc1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one?
The InChIKey is DMKABGOSIRZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c19-18-17(13-21-12-14-7-3-1-4-8-14)16(11-20-18)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2.
What are the key properties of 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one?
3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one has a molecular weight of 298.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-4-phenyloxolan-2-one is sourced from PubChem (CID 3062475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).