2,2-dimethyl-1,3-dithiane 1-oxide

C6H12OS2 — CID 535129

IUPAC2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCCS1=O
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3
InChIKeyYJZNKYDKTBJXRB-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.61
Rot. Bonds

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

2,2-dimethyl-1,3-dithiane 1-oxide (PubChem CID 535129) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dithiane 1-oxide
PubChem CID535129
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCCS1=O
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3
InChIKeyYJZNKYDKTBJXRB-UHFFFAOYSA-N
XLogP1.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dithiane 1-oxide?
The IUPAC name of 2,2-dimethyl-1,3-dithiane 1-oxide (CID 535129) is 2,2-dimethyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2,2-dimethyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2,2-dimethyl-1,3-dithiane 1-oxide is CC1(C)SCCCS1=O.
What is the InChIKey of 2,2-dimethyl-1,3-dithiane 1-oxide?
The InChIKey is YJZNKYDKTBJXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dithiane 1-oxide?
2,2-dimethyl-1,3-dithiane 1-oxide has a molecular weight of 164.29 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 535129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).