4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide

C6H12O4S — CID 18615681

IUPAC4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
SMILESCC1CCC(C)OS(=O)(=O)O1
InChIInChI=1S/C6H12O4S/c1-5-3-4-6(2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3
InChIKeyFFNNTDFOYJVHHU-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.84
Rot. Bonds

About 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide

4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide (PubChem CID 18615681) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide.

Molecular Properties

Compound Name4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
PubChem CID18615681
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
SMILESCC1CCC(C)OS(=O)(=O)O1
InChIInChI=1S/C6H12O4S/c1-5-3-4-6(2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3
InChIKeyFFNNTDFOYJVHHU-UHFFFAOYSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide?
The IUPAC name of 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide (CID 18615681) is 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide.
What is the SMILES notation for 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide?
The canonical SMILES for 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide is CC1CCC(C)OS(=O)(=O)O1.
What is the InChIKey of 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide?
The InChIKey is FFNNTDFOYJVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-5-3-4-6(2)10-11(7,8)9-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide?
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide has a molecular weight of 180.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide is sourced from PubChem (CID 18615681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).