1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one

C9H16OS2 — CID 11790336

IUPAC1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1SCCCS1
InChIInChI=1S/C9H16OS2/c1-9(2,3)7(10)8-11-5-4-6-12-8/h8H,4-6H2,1-3H3
InChIKeyLIOQZKVIAWJQQV-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.80
Rot. Bonds1

About 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one

1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 11790336) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one
PubChem CID11790336
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1SCCCS1
InChIInChI=1S/C9H16OS2/c1-9(2,3)7(10)8-11-5-4-6-12-8/h8H,4-6H2,1-3H3
InChIKeyLIOQZKVIAWJQQV-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-Dithiolan-2-yl)-3,3-dimethylbutan-2-one
CID 10943610
1,1-Bis(ethylsulfanyl)-3,3-dimethylbutan-2-one
CID 12469948
2,2,8,8-Tetramethyl-5-thianonane-3,7-dione
CID 12526566
3,3-Dimethyl-1,1-bis(methylsulfanyl)butan-2-one
CID 15208279
Tetrahydro-3,3,5,5-tetramethyl-4H-thiopyran-4-one
CID 12590192
InChI=1/C8H16OS/c1-5-10-6-7(9)8(2,3)4/h5-6H2,1-4H
CID 14740858
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
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-Tert-butyl-1,3-dithian-2-yl)butan-1-one
CID 14569694
2,2-dimethyl-1-[(1R,2S)-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14929402

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one (CID 11790336) is 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is LIOQZKVIAWJQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-9(2,3)7(10)8-11-5-4-6-12-8/h8H,4-6H2,1-3H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one?
1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 204.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11790336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).