2-(1,3-dithiolan-2-yl)cyclohexan-1-one

C9H14OS2 — CID 3040118

IUPAC2-(1,3-dithiolan-2-yl)cyclohexan-1-one
SMILESO=C1CCCCC1C1SCCS1
InChIInChI=1S/C9H14OS2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h7,9H,1-6H2
InChIKeyBVYQXYHTXJACIM-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.55
Rot. Bonds1

About 2-(1,3-dithiolan-2-yl)cyclohexan-1-one

2-(1,3-dithiolan-2-yl)cyclohexan-1-one (PubChem CID 3040118) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)cyclohexan-1-one
PubChem CID3040118
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name2-(1,3-dithiolan-2-yl)cyclohexan-1-one
SMILESO=C1CCCCC1C1SCCS1
InChIInChI=1S/C9H14OS2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h7,9H,1-6H2
InChIKeyBVYQXYHTXJACIM-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclooctanone, 2-(1,3-dithiolan-2-yl)-
CID 99995
2-(1,3-Dithiolan-2-yl)cyclopentan-1-one
CID 3040117
Cycloheptanone, 2-(1,3-dithiolan-2-yl)-
CID 40095
2-[Bis(methylsulfanyl)methyl]cyclohexan-1-one
CID 11019993
3-(1,3-Dithian-2-yl)cyclohexanone
CID 11074815
S-ethyl 2-oxocyclohexane-1-carbothioate
CID 12503048
2-[(Methylsulfanyl)methyl]cyclohexanone
CID 12725340
2-(Thiolan-2-yl)cyclohexan-1-one
CID 11063090
2-(1,3-Dithian-2-yl)cyclohexanone
CID 12348701
2-(4-Ethylsulfanylbutyl)cyclohexan-1-one
CID 12628236
2-(3-Ethylsulfanylpropyl)cyclohexan-1-one
CID 12668629
Cyclohexyl(1,3-dithian-2-yl)methanone
CID 13791681

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)cyclohexan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-yl)cyclohexan-1-one (CID 3040118) is 2-(1,3-dithiolan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)cyclohexan-1-one is O=C1CCCCC1C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)cyclohexan-1-one?
The InChIKey is BVYQXYHTXJACIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h7,9H,1-6H2.
What are the key properties of 2-(1,3-dithiolan-2-yl)cyclohexan-1-one?
2-(1,3-dithiolan-2-yl)cyclohexan-1-one has a molecular weight of 202.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 3040118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).