2-methoxy-5-(methoxymethyl)thiolan-3-one

C7H12O3S — CID 144905828

IUPAC2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOCC1CC(=O)C(OC)S1
InChIInChI=1S/C7H12O3S/c1-9-4-5-3-6(8)7(10-2)11-5/h5,7H,3-4H2,1-2H3
InChIKeyDTBHEUVRSZWFGX-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.68
Rot. Bonds3

About 2-methoxy-5-(methoxymethyl)thiolan-3-one

2-methoxy-5-(methoxymethyl)thiolan-3-one (PubChem CID 144905828) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methoxy-5-(methoxymethyl)thiolan-3-one.

Molecular Properties

Compound Name2-methoxy-5-(methoxymethyl)thiolan-3-one
PubChem CID144905828
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOCC1CC(=O)C(OC)S1
InChIInChI=1S/C7H12O3S/c1-9-4-5-3-6(8)7(10-2)11-5/h5,7H,3-4H2,1-2H3
InChIKeyDTBHEUVRSZWFGX-UHFFFAOYSA-N
XLogP0.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(methoxymethyl)thiolan-3-one?
The IUPAC name of 2-methoxy-5-(methoxymethyl)thiolan-3-one (CID 144905828) is 2-methoxy-5-(methoxymethyl)thiolan-3-one.
What is the SMILES notation for 2-methoxy-5-(methoxymethyl)thiolan-3-one?
The canonical SMILES for 2-methoxy-5-(methoxymethyl)thiolan-3-one is COCC1CC(=O)C(OC)S1.
What is the InChIKey of 2-methoxy-5-(methoxymethyl)thiolan-3-one?
The InChIKey is DTBHEUVRSZWFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-9-4-5-3-6(8)7(10-2)11-5/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-methoxy-5-(methoxymethyl)thiolan-3-one?
2-methoxy-5-(methoxymethyl)thiolan-3-one has a molecular weight of 176.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(methoxymethyl)thiolan-3-one is sourced from PubChem (CID 144905828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).