3,5-dimethyl-1,4-oxathiane

C6H12OS — CID 14572692

IUPAC3,5-dimethyl-1,4-oxathiane
SMILESCC1COCC(C)S1
InChIInChI=1S/C6H12OS/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3
InChIKeyMSPHKYMWGHIBKT-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds

About 3,5-dimethyl-1,4-oxathiane

3,5-dimethyl-1,4-oxathiane (PubChem CID 14572692) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-oxathiane.

Molecular Properties

Compound Name3,5-dimethyl-1,4-oxathiane
PubChem CID14572692
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3,5-dimethyl-1,4-oxathiane
SMILESCC1COCC(C)S1
InChIInChI=1S/C6H12OS/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3
InChIKeyMSPHKYMWGHIBKT-UHFFFAOYSA-N
XLogP1.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,4-oxathiane?
The IUPAC name of 3,5-dimethyl-1,4-oxathiane (CID 14572692) is 3,5-dimethyl-1,4-oxathiane.
What is the SMILES notation for 3,5-dimethyl-1,4-oxathiane?
The canonical SMILES for 3,5-dimethyl-1,4-oxathiane is CC1COCC(C)S1.
What is the InChIKey of 3,5-dimethyl-1,4-oxathiane?
The InChIKey is MSPHKYMWGHIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,5-dimethyl-1,4-oxathiane?
3,5-dimethyl-1,4-oxathiane has a molecular weight of 132.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-oxathiane is sourced from PubChem (CID 14572692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).