5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one

C12H20O5S2 — CID 158417918

IUPAC5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one
SMILESCC1CSC(=O)O1.CCCCOCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S.C4H6O2S/c1-2-3-4-10-5-7-6-12-8(9)11-7;1-3-2-7-4(5)6-3/h7H,2-6H2,1H3;3H,2H2,1H3
InChIKeyHACZMUSMMYNAFA-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.31
Rot. Bonds5

About 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one

5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one (PubChem CID 158417918) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one
PubChem CID158417918
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one
SMILESCC1CSC(=O)O1.CCCCOCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S.C4H6O2S/c1-2-3-4-10-5-7-6-12-8(9)11-7;1-3-2-7-4(5)6-3/h7H,2-6H2,1H3;3H,2H2,1H3
InChIKeyHACZMUSMMYNAFA-UHFFFAOYSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one?
The IUPAC name of 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one (CID 158417918) is 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one?
The canonical SMILES for 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one is CC1CSC(=O)O1.CCCCOCC1CSC(=O)O1.
What is the InChIKey of 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one?
The InChIKey is HACZMUSMMYNAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S.C4H6O2S/c1-2-3-4-10-5-7-6-12-8(9)11-7;1-3-2-7-4(5)6-3/h7H,2-6H2,1H3;3H,2H2,1H3.
What are the key properties of 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one?
5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one has a molecular weight of 308.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one is sourced from PubChem (CID 158417918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).