4,6-dimethyl-1,3-dithian-2-one

C6H10OS2 — CID 139915917

IUPAC4,6-dimethyl-1,3-dithian-2-one
SMILESCC1CC(C)SC(=O)S1
InChIInChI=1S/C6H10OS2/c1-4-3-5(2)9-6(7)8-4/h4-5H,3H2,1-2H3
InChIKeyLHMBGDIXMVTJBG-UHFFFAOYSA-N
MW162.28 g/mol
LogP2.75
Rot. Bonds

About 4,6-dimethyl-1,3-dithian-2-one

4,6-dimethyl-1,3-dithian-2-one (PubChem CID 139915917) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4,6-dimethyl-1,3-dithian-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1,3-dithian-2-one
PubChem CID139915917
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name4,6-dimethyl-1,3-dithian-2-one
SMILESCC1CC(C)SC(=O)S1
InChIInChI=1S/C6H10OS2/c1-4-3-5(2)9-6(7)8-4/h4-5H,3H2,1-2H3
InChIKeyLHMBGDIXMVTJBG-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-1,3-dithiane
CID 303707
Bis(propylsulfanyl)methanone
CID 536266
1,3-Dithian-2-one
CID 571473
4,6-Dimethyl-1,3-dithiane
CID 12650462
Bis(pentylsulfanyl)methanone
CID 88690730
1,3-Dithian-2-one, 5,5-dimethyl-
CID 595494
2,2-Dideuterio-4,6-dimethyl-1,3-dithiane
CID 134895105
2-Deuterio-4,6-dimethyl-1,3-dithiane
CID 134937177
4,6-Dimethyl-2-methylsulfanyl-1,3-dithiane
CID 303715
(4S,6R)-4,6-dimethyl-1,3-dithiane
CID 12650463
(4R,6R)-4,6-dimethyl-1,3-dithiane
CID 21766916
Methylsulfanyl(propylsulfanyl)methanone
CID 10975672

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,3-dithian-2-one?
The IUPAC name of 4,6-dimethyl-1,3-dithian-2-one (CID 139915917) is 4,6-dimethyl-1,3-dithian-2-one.
What is the SMILES notation for 4,6-dimethyl-1,3-dithian-2-one?
The canonical SMILES for 4,6-dimethyl-1,3-dithian-2-one is CC1CC(C)SC(=O)S1.
What is the InChIKey of 4,6-dimethyl-1,3-dithian-2-one?
The InChIKey is LHMBGDIXMVTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS2/c1-4-3-5(2)9-6(7)8-4/h4-5H,3H2,1-2H3.
What are the key properties of 4,6-dimethyl-1,3-dithian-2-one?
4,6-dimethyl-1,3-dithian-2-one has a molecular weight of 162.28 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,3-dithian-2-one is sourced from PubChem (CID 139915917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).