3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one

C22H26O3S — CID 139617141

IUPAC3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one
SMILESCC(C)(OCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H26O3S/c1-22(2,24-14-17-9-5-3-6-10-17)20-13-19(21(23)25-20)16-26-15-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyBWWLGBMULWKQMU-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.85
Rot. Bonds8

About 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one

3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one (PubChem CID 139617141) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one
PubChem CID139617141
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one
SMILESCC(C)(OCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H26O3S/c1-22(2,24-14-17-9-5-3-6-10-17)20-13-19(21(23)25-20)16-26-15-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKeyBWWLGBMULWKQMU-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one?
The IUPAC name of 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one (CID 139617141) is 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one?
The canonical SMILES for 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one is CC(C)(OCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one?
The InChIKey is BWWLGBMULWKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-22(2,24-14-17-9-5-3-6-10-17)20-13-19(21(23)25-20)16-26-15-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3.
What are the key properties of 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one?
3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one has a molecular weight of 370.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-5-(2-phenylmethoxypropan-2-yl)oxolan-2-one is sourced from PubChem (CID 139617141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).