3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one

C11H16OS2 — CID 132993217

IUPAC3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one
SMILESCC(=C1SCCS1)C1CCCC(=O)C1
InChIInChI=1S/C11H16OS2/c1-8(11-13-5-6-14-11)9-3-2-4-10(12)7-9/h9H,2-7H2,1H3
InChIKeyZCSYABZYYYQJDH-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.46
Rot. Bonds1

About 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one

3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one (PubChem CID 132993217) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one
PubChem CID132993217
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one
SMILESCC(=C1SCCS1)C1CCCC(=O)C1
InChIInChI=1S/C11H16OS2/c1-8(11-13-5-6-14-11)9-3-2-4-10(12)7-9/h9H,2-7H2,1H3
InChIKeyZCSYABZYYYQJDH-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
3-oxocyclohexane-1-carboxamide
CID 55290192
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
(3R)-3-(cyclohexanecarbonyl)cyclohexan-1-one
CID 146165342
3-(1-cyclopentylethenyl)cyclohexan-1-one
CID 71345837
(1R)-N-methoxy-N-methyl-3-oxocyclohexane-1-carboxamide
CID 171777664
N-methoxy-N-methyl-3-oxocyclohexane-1-carboxamide
CID 172509097
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
(1S)-3-oxocyclooctane-1-carboxylic acid
CID 100621947
2-(3-oxocyclohexyl)-2-sulfonylacetic acid
CID 142757655
3-(113C)methylcyclohexan-1-one
CID 11708054
(3-oxocyclohexanecarbonyl)oxycarbamic acid
CID 88691017

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one?
The IUPAC name of 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one (CID 132993217) is 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one.
What is the SMILES notation for 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one?
The canonical SMILES for 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one is CC(=C1SCCS1)C1CCCC(=O)C1.
What is the InChIKey of 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one?
The InChIKey is ZCSYABZYYYQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-8(11-13-5-6-14-11)9-3-2-4-10(12)7-9/h9H,2-7H2,1H3.
What are the key properties of 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one?
3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one has a molecular weight of 228.38 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one is sourced from PubChem (CID 132993217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).