6,6-dimethyl-1,3-oxathiepane

C7H14OS — CID 18723273

IUPAC6,6-dimethyl-1,3-oxathiepane
SMILESCC1(C)CCSCOC1
InChIInChI=1S/C7H14OS/c1-7(2)3-4-9-6-8-5-7/h3-6H2,1-2H3
InChIKeyDUTSTRUDCZIVHS-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.12
Rot. Bonds

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

6,6-dimethyl-1,3-oxathiepane (PubChem CID 18723273) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 6,6-dimethyl-1,3-oxathiepane.

Molecular Properties

Compound Name6,6-dimethyl-1,3-oxathiepane
PubChem CID18723273
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name6,6-dimethyl-1,3-oxathiepane
SMILESCC1(C)CCSCOC1
InChIInChI=1S/C7H14OS/c1-7(2)3-4-9-6-8-5-7/h3-6H2,1-2H3
InChIKeyDUTSTRUDCZIVHS-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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Related Compounds

4-Tert-butyl-1,3-oxathiolane
CID 59536704
3-Ethyl-3-(methylsulfanylmethyl)oxetane
CID 154620411
5-Methyl-1,3-oxathiepane
CID 145543684

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,3-oxathiepane?
The IUPAC name of 6,6-dimethyl-1,3-oxathiepane (CID 18723273) is 6,6-dimethyl-1,3-oxathiepane.
What is the SMILES notation for 6,6-dimethyl-1,3-oxathiepane?
The canonical SMILES for 6,6-dimethyl-1,3-oxathiepane is CC1(C)CCSCOC1.
What is the InChIKey of 6,6-dimethyl-1,3-oxathiepane?
The InChIKey is DUTSTRUDCZIVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-7(2)3-4-9-6-8-5-7/h3-6H2,1-2H3.
What are the key properties of 6,6-dimethyl-1,3-oxathiepane?
6,6-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 6,6-dimethyl-1,3-oxathiepane is sourced from PubChem (CID 18723273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).