4,6-dimethyl-1,3-oxathiepane

C7H14OS — CID 89269150

IUPAC4,6-dimethyl-1,3-oxathiepane
SMILESCC1COCSC(C)C1
InChIInChI=1S/C7H14OS/c1-6-3-7(2)9-5-8-4-6/h6-7H,3-5H2,1-2H3
InChIKeyAJLKPWXYWYCQDH-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.12
Rot. Bonds

About 4,6-dimethyl-1,3-oxathiepane

4,6-dimethyl-1,3-oxathiepane (PubChem CID 89269150) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4,6-dimethyl-1,3-oxathiepane.

Molecular Properties

Compound Name4,6-dimethyl-1,3-oxathiepane
PubChem CID89269150
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4,6-dimethyl-1,3-oxathiepane
SMILESCC1COCSC(C)C1
InChIInChI=1S/C7H14OS/c1-6-3-7(2)9-5-8-4-6/h6-7H,3-5H2,1-2H3
InChIKeyAJLKPWXYWYCQDH-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,3-oxathiepane?
The IUPAC name of 4,6-dimethyl-1,3-oxathiepane (CID 89269150) is 4,6-dimethyl-1,3-oxathiepane.
What is the SMILES notation for 4,6-dimethyl-1,3-oxathiepane?
The canonical SMILES for 4,6-dimethyl-1,3-oxathiepane is CC1COCSC(C)C1.
What is the InChIKey of 4,6-dimethyl-1,3-oxathiepane?
The InChIKey is AJLKPWXYWYCQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6-3-7(2)9-5-8-4-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,6-dimethyl-1,3-oxathiepane?
4,6-dimethyl-1,3-oxathiepane has a molecular weight of 146.25 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,3-oxathiepane is sourced from PubChem (CID 89269150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).