5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one

C16H20O2S — CID 19378117

IUPAC5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(C(C)(C)SCc2ccccc2)C1C
InChIInChI=1S/C16H20O2S/c1-11-12(2)15(17)18-14(11)16(3,4)19-10-13-8-6-5-7-9-13/h5-9,11,14H,2,10H2,1,3-4H3
InChIKeyDFUDEEVHHZFYIP-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.82
Rot. Bonds4

About 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one

5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one (PubChem CID 19378117) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one
PubChem CID19378117
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(C(C)(C)SCc2ccccc2)C1C
InChIInChI=1S/C16H20O2S/c1-11-12(2)15(17)18-14(11)16(3,4)19-10-13-8-6-5-7-9-13/h5-9,11,14H,2,10H2,1,3-4H3
InChIKeyDFUDEEVHHZFYIP-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one (CID 19378117) is 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one is C=C1C(=O)OC(C(C)(C)SCc2ccccc2)C1C.
What is the InChIKey of 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one?
The InChIKey is DFUDEEVHHZFYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-11-12(2)15(17)18-14(11)16(3,4)19-10-13-8-6-5-7-9-13/h5-9,11,14H,2,10H2,1,3-4H3.
What are the key properties of 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one?
5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 276.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylpropan-2-yl)-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 19378117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).