2,2,4-trimethyl-1,3-dithiane 1-oxide

C7H14OS2 — CID 544437

IUPAC2,2,4-trimethyl-1,3-dithiane 1-oxide
SMILESCC1CCS(=O)C(C)(C)S1
InChIInChI=1S/C7H14OS2/c1-6-4-5-10(8)7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyYXPWIQJJAKOOKZ-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.00
Rot. Bonds

About 2,2,4-trimethyl-1,3-dithiane 1-oxide

2,2,4-trimethyl-1,3-dithiane 1-oxide (PubChem CID 544437) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dithiane 1-oxide
PubChem CID544437
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name2,2,4-trimethyl-1,3-dithiane 1-oxide
SMILESCC1CCS(=O)C(C)(C)S1
InChIInChI=1S/C7H14OS2/c1-6-4-5-10(8)7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyYXPWIQJJAKOOKZ-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-dithiane 1-oxide?
The IUPAC name of 2,2,4-trimethyl-1,3-dithiane 1-oxide (CID 544437) is 2,2,4-trimethyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2,2,4-trimethyl-1,3-dithiane 1-oxide is CC1CCS(=O)C(C)(C)S1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dithiane 1-oxide?
The InChIKey is YXPWIQJJAKOOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6-4-5-10(8)7(2,3)9-6/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-dithiane 1-oxide?
2,2,4-trimethyl-1,3-dithiane 1-oxide has a molecular weight of 178.32 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 544437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).