4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane

C12H16O3S — CID 59942026

IUPAC4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane
SMILESC#CC1C(C#C)C(S(C)=O)OC(C)C1OC
InChIInChI=1S/C12H16O3S/c1-6-9-10(7-2)12(16(5)13)15-8(3)11(9)14-4/h1-2,8-12H,3-5H3
InChIKeyCFSYVBPMXMLLGZ-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.62
Rot. Bonds2

About 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane

4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane (PubChem CID 59942026) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane.

Molecular Properties

Compound Name4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane
PubChem CID59942026
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane
SMILESC#CC1C(C#C)C(S(C)=O)OC(C)C1OC
InChIInChI=1S/C12H16O3S/c1-6-9-10(7-2)12(16(5)13)15-8(3)11(9)14-4/h1-2,8-12H,3-5H3
InChIKeyCFSYVBPMXMLLGZ-UHFFFAOYSA-N
XLogP0.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3,4,5-trimethoxy-2,6-dimethyloxane
CID 129044476
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(2S,5R)-3,5-dimethoxy-2,6-dimethyloxan-4-ol
CID 129044489
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 122596436
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
2-ethyl-3-ethynyl-5-methoxy-4-methyloxolane
CID 91273987
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259
(3R,4R,5S,6S)-2-fluoro-3,4,5-trimethoxy-6-methyloxane
CID 134895222
(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane
CID 160900646
(2S,3S,5S,6R)-4-ethoxy-3,5-dimethoxy-2,6-dimethyloxane
CID 163737733
ethane;(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-ol
CID 142172396

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane?
The IUPAC name of 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane (CID 59942026) is 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane.
What is the SMILES notation for 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane?
The canonical SMILES for 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane is C#CC1C(C#C)C(S(C)=O)OC(C)C1OC.
What is the InChIKey of 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane?
The InChIKey is CFSYVBPMXMLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-6-9-10(7-2)12(16(5)13)15-8(3)11(9)14-4/h1-2,8-12H,3-5H3.
What are the key properties of 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane?
4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane has a molecular weight of 240.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane is sourced from PubChem (CID 59942026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).