3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one

C22H26O2S2 — CID 19378145

IUPAC3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one
SMILESCC(CSCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H26O2S2/c1-17(13-25-14-18-8-4-2-5-9-18)21-12-20(22(23)24-21)16-26-15-19-10-6-3-7-11-19/h2-11,17,20-21H,12-16H2,1H3
InChIKeyMPFMRTAIEHDBIB-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.42
Rot. Bonds9

About 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one

3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one (PubChem CID 19378145) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one
PubChem CID19378145
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC Name3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one
SMILESCC(CSCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H26O2S2/c1-17(13-25-14-18-8-4-2-5-9-18)21-12-20(22(23)24-21)16-26-15-19-10-6-3-7-11-19/h2-11,17,20-21H,12-16H2,1H3
InChIKeyMPFMRTAIEHDBIB-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one?
The IUPAC name of 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one (CID 19378145) is 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one?
The canonical SMILES for 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one is CC(CSCc1ccccc1)C1CC(CSCc2ccccc2)C(=O)O1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one?
The InChIKey is MPFMRTAIEHDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S2/c1-17(13-25-14-18-8-4-2-5-9-18)21-12-20(22(23)24-21)16-26-15-19-10-6-3-7-11-19/h2-11,17,20-21H,12-16H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one?
3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one has a molecular weight of 386.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-5-(1-benzylsulfanylpropan-2-yl)oxolan-2-one is sourced from PubChem (CID 19378145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).