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

C14H16O2S — CID 19378098

IUPAC5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CCSCc2ccccc2)OC1=O
InChIInChI=1S/C14H16O2S/c1-11-9-13(16-14(11)15)7-8-17-10-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyGMCIXLQGHZCTAP-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.18
Rot. Bonds5

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

5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one (PubChem CID 19378098) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one
PubChem CID19378098
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CCSCc2ccccc2)OC1=O
InChIInChI=1S/C14H16O2S/c1-11-9-13(16-14(11)15)7-8-17-10-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2
InChIKeyGMCIXLQGHZCTAP-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.18
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-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one (CID 19378098) is 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one is C=C1CC(CCSCc2ccccc2)OC1=O.
What is the InChIKey of 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one?
The InChIKey is GMCIXLQGHZCTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-11-9-13(16-14(11)15)7-8-17-10-12-5-3-2-4-6-12/h2-6,13H,1,7-10H2.
What are the key properties of 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one?
5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylethyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 19378098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).