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

C8H14O6S — CID 90003074

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C8H14O6S/c1-3-4-12-8(9)14-7-5-13-15(10,11)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyHSVFUTPCRSCNBN-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.67
Rot. Bonds3

About (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate

(3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate (PubChem CID 90003074) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
PubChem CID90003074
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
SMILESCCCOC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C8H14O6S/c1-3-4-12-8(9)14-7-5-13-15(10,11)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyHSVFUTPCRSCNBN-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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate (CID 90003074) is (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate is CCCOC(=O)OC1COS(=O)(=O)C1C.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
The InChIKey is HSVFUTPCRSCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-3-4-12-8(9)14-7-5-13-15(10,11)6(7)2/h6-7H,3-5H2,1-2H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate?
(3-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 (3-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate is sourced from PubChem (CID 90003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).