5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one

C15H18O2S — CID 19378154

IUPAC5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCSCc2ccccc2)OC1=O
InChIInChI=1S/C15H18O2S/c1-12-10-14(17-15(12)16)8-5-9-18-11-13-6-3-2-4-7-13/h2-4,6-7,14H,1,5,8-11H2
InChIKeyUCIYSMIQFMQLOV-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.57
Rot. Bonds6

About 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one

5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one (PubChem CID 19378154) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
PubChem CID19378154
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CCCSCc2ccccc2)OC1=O
InChIInChI=1S/C15H18O2S/c1-12-10-14(17-15(12)16)8-5-9-18-11-13-6-3-2-4-7-13/h2-4,6-7,14H,1,5,8-11H2
InChIKeyUCIYSMIQFMQLOV-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one (CID 19378154) is 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one is C=C1CC(CCCSCc2ccccc2)OC1=O.
What is the InChIKey of 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one?
The InChIKey is UCIYSMIQFMQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-12-10-14(17-15(12)16)8-5-9-18-11-13-6-3-2-4-7-13/h2-4,6-7,14H,1,5,8-11H2.
What are the key properties of 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one?
5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one has a molecular weight of 262.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 19378154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).