3,3-dimethyl-1,4-oxathian-2-one

C6H10O2S — CID 642768

IUPAC3,3-dimethyl-1,4-oxathian-2-one
SMILESCC1(C)SCCOC1=O
InChIInChI=1S/C6H10O2S/c1-6(2)5(7)8-3-4-9-6/h3-4H2,1-2H3
InChIKeyBMOJRNIRXZGPKO-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.05
Rot. Bonds

About 3,3-dimethyl-1,4-oxathian-2-one

3,3-dimethyl-1,4-oxathian-2-one (PubChem CID 642768) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3,3-dimethyl-1,4-oxathian-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1,4-oxathian-2-one
PubChem CID642768
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3,3-dimethyl-1,4-oxathian-2-one
SMILESCC1(C)SCCOC1=O
InChIInChI=1S/C6H10O2S/c1-6(2)5(7)8-3-4-9-6/h3-4H2,1-2H3
InChIKeyBMOJRNIRXZGPKO-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,4-oxathian-2-one?
The IUPAC name of 3,3-dimethyl-1,4-oxathian-2-one (CID 642768) is 3,3-dimethyl-1,4-oxathian-2-one.
What is the SMILES notation for 3,3-dimethyl-1,4-oxathian-2-one?
The canonical SMILES for 3,3-dimethyl-1,4-oxathian-2-one is CC1(C)SCCOC1=O.
What is the InChIKey of 3,3-dimethyl-1,4-oxathian-2-one?
The InChIKey is BMOJRNIRXZGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6(2)5(7)8-3-4-9-6/h3-4H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,4-oxathian-2-one?
3,3-dimethyl-1,4-oxathian-2-one has a molecular weight of 146.21 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,4-oxathian-2-one is sourced from PubChem (CID 642768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).