2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide

C7H14O2S2 — CID 551880

IUPAC2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide
SMILESCOCC1(C)SCCCS1=O
InChIInChI=1S/C7H14O2S2/c1-7(6-9-2)10-4-3-5-11(7)8/h3-6H2,1-2H3
InChIKeyPCNSVXGNOWSTKG-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.23
Rot. Bonds2

About 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide

2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide (PubChem CID 551880) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide
PubChem CID551880
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide
SMILESCOCC1(C)SCCCS1=O
InChIInChI=1S/C7H14O2S2/c1-7(6-9-2)10-4-3-5-11(7)8/h3-6H2,1-2H3
InChIKeyPCNSVXGNOWSTKG-UHFFFAOYSA-N
XLogP1.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide?
The IUPAC name of 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide (CID 551880) is 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide is COCC1(C)SCCCS1=O.
What is the InChIKey of 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide?
The InChIKey is PCNSVXGNOWSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-7(6-9-2)10-4-3-5-11(7)8/h3-6H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide?
2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide has a molecular weight of 194.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-2-methyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).