2-methyl-1,3-dithiane 1-oxide

C5H10OS2 — CID 27883

IUPAC2-methyl-1,3-dithiane 1-oxide
SMILESCC1SCCCS1=O
InChIInChI=1S/C5H10OS2/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3
InChIKeyCZILJPDWGUDUME-UHFFFAOYSA-N
MW150.27 g/mol
LogP1.22
Rot. Bonds

About 2-methyl-1,3-dithiane 1-oxide

2-methyl-1,3-dithiane 1-oxide (PubChem CID 27883) has the molecular formula C5H10OS2 and a molecular weight of 150.27 g/mol. Its IUPAC name is 2-methyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-methyl-1,3-dithiane 1-oxide
PubChem CID27883
Molecular FormulaC5H10OS2
Molecular Weight150.27 g/mol
Exact Mass150.02
IUPAC Name2-methyl-1,3-dithiane 1-oxide
SMILESCC1SCCCS1=O
InChIInChI=1S/C5H10OS2/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3
InChIKeyCZILJPDWGUDUME-UHFFFAOYSA-N
XLogP1.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dithiane 1-oxide?
The IUPAC name of 2-methyl-1,3-dithiane 1-oxide (CID 27883) is 2-methyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-methyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-methyl-1,3-dithiane 1-oxide is CC1SCCCS1=O.
What is the InChIKey of 2-methyl-1,3-dithiane 1-oxide?
The InChIKey is CZILJPDWGUDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,3-dithiane 1-oxide?
2-methyl-1,3-dithiane 1-oxide has a molecular weight of 150.27 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 27883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).