2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one

C9H16O2S2 — CID 73110536

IUPAC2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1SCCCS1=O
InChIInChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3
InChIKeyMQHXNKYYVOVOHD-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.81
Rot. Bonds1

About 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one

2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one (PubChem CID 73110536) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one
PubChem CID73110536
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1SCCCS1=O
InChIInChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3
InChIKeyMQHXNKYYVOVOHD-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Bis(ethylsulfanyl)-3,3-dimethylbutan-2-one
CID 12469948
2,2-dimethyl-1-[(1R,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10911095
2,2-dimethyl-1-[(1S,2R)-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10976998
1-(1,3-Dithian-2-yl)-2,2-dimethylpropan-1-one
CID 11790336
3,3-Dimethyl-1,1-bis(propylsulfanyl)butan-2-one
CID 12469949
1,1-Bis(butylsulfanyl)-3,3-dimethylbutan-2-one
CID 12469950
1-(2-Methyl-1-oxo-1,3-dithian-2-yl)ethanone
CID 14736517
1-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
CID 14736519
2,2-dimethyl-1-[(1R,2S)-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14929402
1-[(2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
CID 101218570
1-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
CID 134924739
1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
CID 134926746

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one (CID 73110536) is 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one is CC(C)(C)C(=O)C1SCCCS1=O.
What is the InChIKey of 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one?
The InChIKey is MQHXNKYYVOVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-9(2,3)7(10)8-12-5-4-6-13(8)11/h8H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one?
2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one has a molecular weight of 220.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one is sourced from PubChem (CID 73110536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).