4-methoxy-1-oxothian-3-one

C6H10O3S — CID 135368178

IUPAC4-methoxy-1-oxothian-3-one
SMILESCOC1CCS(=O)CC1=O
InChIInChI=1S/C6H10O3S/c1-9-6-2-3-10(8)4-5(6)7/h6H,2-4H2,1H3
InChIKeyJGBGPXKGOKULSA-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.28
Rot. Bonds1

About 4-methoxy-1-oxothian-3-one

4-methoxy-1-oxothian-3-one (PubChem CID 135368178) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-methoxy-1-oxothian-3-one.

Molecular Properties

Compound Name4-methoxy-1-oxothian-3-one
PubChem CID135368178
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-methoxy-1-oxothian-3-one
SMILESCOC1CCS(=O)CC1=O
InChIInChI=1S/C6H10O3S/c1-9-6-2-3-10(8)4-5(6)7/h6H,2-4H2,1H3
InChIKeyJGBGPXKGOKULSA-UHFFFAOYSA-N
XLogP-0.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-oxothian-3-one?
The IUPAC name of 4-methoxy-1-oxothian-3-one (CID 135368178) is 4-methoxy-1-oxothian-3-one.
What is the SMILES notation for 4-methoxy-1-oxothian-3-one?
The canonical SMILES for 4-methoxy-1-oxothian-3-one is COC1CCS(=O)CC1=O.
What is the InChIKey of 4-methoxy-1-oxothian-3-one?
The InChIKey is JGBGPXKGOKULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6-2-3-10(8)4-5(6)7/h6H,2-4H2,1H3.
What are the key properties of 4-methoxy-1-oxothian-3-one?
4-methoxy-1-oxothian-3-one has a molecular weight of 162.21 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-oxothian-3-one is sourced from PubChem (CID 135368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).