5-ethynyl-3-methyloxathiolane 2,2-dioxide

C6H8O3S — CID 89445891

IUPAC5-ethynyl-3-methyloxathiolane 2,2-dioxide
SMILESC#CC1CC(C)S(=O)(=O)O1
InChIInChI=1S/C6H8O3S/c1-3-6-4-5(2)10(7,8)9-6/h1,5-6H,4H2,2H3
InChIKeySSUSBOCBDYWGIE-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.13
Rot. Bonds

About 5-ethynyl-3-methyloxathiolane 2,2-dioxide

5-ethynyl-3-methyloxathiolane 2,2-dioxide (PubChem CID 89445891) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 5-ethynyl-3-methyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-3-methyloxathiolane 2,2-dioxide
PubChem CID89445891
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name5-ethynyl-3-methyloxathiolane 2,2-dioxide
SMILESC#CC1CC(C)S(=O)(=O)O1
InChIInChI=1S/C6H8O3S/c1-3-6-4-5(2)10(7,8)9-6/h1,5-6H,4H2,2H3
InChIKeySSUSBOCBDYWGIE-UHFFFAOYSA-N
XLogP0.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
6-ethynyl-4-methyloxan-2-one
CID 89442177
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
(2R,3S,5R)-5-ethynyl-3-iodo-2-methyloxolane
CID 146510629
5-ethynyl-2-methoxy-3-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445824
(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol
CID 135039955
4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
CID 89446970
3,6-dimethyl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 54523340
5-methyloxathiazolidine 2,2-dioxide
CID 118588374
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-methyloxathiolane 2,2-dioxide?
The IUPAC name of 5-ethynyl-3-methyloxathiolane 2,2-dioxide (CID 89445891) is 5-ethynyl-3-methyloxathiolane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-3-methyloxathiolane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-3-methyloxathiolane 2,2-dioxide is C#CC1CC(C)S(=O)(=O)O1.
What is the InChIKey of 5-ethynyl-3-methyloxathiolane 2,2-dioxide?
The InChIKey is SSUSBOCBDYWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-6-4-5(2)10(7,8)9-6/h1,5-6H,4H2,2H3.
What are the key properties of 5-ethynyl-3-methyloxathiolane 2,2-dioxide?
5-ethynyl-3-methyloxathiolane 2,2-dioxide has a molecular weight of 160.19 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyloxathiolane 2,2-dioxide is sourced from PubChem (CID 89445891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).