1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one

C11H20O2S2 — CID 10354673

IUPAC1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one
SMILESCOCC1(CC(=O)C(C)C)SCCCS1
InChIInChI=1S/C11H20O2S2/c1-9(2)10(12)7-11(8-13-3)14-5-4-6-15-11/h9H,4-8H2,1-3H3
InChIKeyHYIGZJOGBBBAIU-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one

1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one (PubChem CID 10354673) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one
PubChem CID10354673
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one
SMILESCOCC1(CC(=O)C(C)C)SCCCS1
InChIInChI=1S/C11H20O2S2/c1-9(2)10(12)7-11(8-13-3)14-5-4-6-15-11/h9H,4-8H2,1-3H3
InChIKeyHYIGZJOGBBBAIU-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one (CID 10354673) is 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one is COCC1(CC(=O)C(C)C)SCCCS1.
What is the InChIKey of 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one?
The InChIKey is HYIGZJOGBBBAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-9(2)10(12)7-11(8-13-3)14-5-4-6-15-11/h9H,4-8H2,1-3H3.
What are the key properties of 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one?
1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one has a molecular weight of 248.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)-1,3-dithian-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 10354673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).