(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate

C8H14O6S — CID 90003122

IUPAC(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C8H14O6S/c1-3-4-12-8(9)13-7-5-15(10,11)14-6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyPIDOGWFYGJWJAA-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.67
Rot. Bonds3

About (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate

(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate (PubChem CID 90003122) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate.

Molecular Properties

Compound Name(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
PubChem CID90003122
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C8H14O6S/c1-3-4-12-8(9)13-7-5-15(10,11)14-6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyPIDOGWFYGJWJAA-UHFFFAOYSA-N
XLogP0.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Oxo-1,3-dioxolan-4-yl)ethanesulfonyl fluoride
CID 57914962
5-Methyl-2-oxo-1,3-dioxolane-4-sulfonyl fluoride
CID 57914968
(2-Oxo-1,3-dioxolan-4-yl)methanesulfonyl fluoride
CID 57914984
(5-Fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002566
(5-Fluoro-2,2-dioxooxathiolan-4-yl) methyl carbonate
CID 90002903
Ethyl (5-fluoro-2,2-dioxooxathiolan-4-yl) carbonate
CID 90002933
[2,2-Dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate
CID 90003097
(3-Methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
CID 90003314
(5-Methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
CID 90003411
Glycerol carbonate mesylate
CID 89314126
(2,2-Dimethyl-1,3-dioxolan-4-yl)methanesulfonyl fluoride
CID 165634137
(2,2-Dimethyl-1,3-dioxolan-4-yl)methanesulfonic acid
CID 20265046

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The IUPAC name of (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate (CID 90003122) is (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate.
What is the SMILES notation for (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The canonical SMILES for (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate is CCCOC(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The InChIKey is PIDOGWFYGJWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-3-4-12-8(9)13-7-5-15(10,11)14-6(7)2/h6-7H,3-5H2,1-2H3.
What are the key properties of (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate has a molecular weight of 238.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate is sourced from PubChem (CID 90003122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).