3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one

C14H22O2S2 — CID 11507509

IUPAC3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one
SMILESO=C1CCCC(SCCSC2CCCC(=O)C2)C1
InChIInChI=1S/C14H22O2S2/c15-11-3-1-5-13(9-11)17-7-8-18-14-6-2-4-12(16)10-14/h13-14H,1-10H2
InChIKeySUAZEFSEUQTCRZ-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one

3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one (PubChem CID 11507509) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one
PubChem CID11507509
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one
SMILESO=C1CCCC(SCCSC2CCCC(=O)C2)C1
InChIInChI=1S/C14H22O2S2/c15-11-3-1-5-13(9-11)17-7-8-18-14-6-2-4-12(16)10-14/h13-14H,1-10H2
InChIKeySUAZEFSEUQTCRZ-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one?
The IUPAC name of 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one (CID 11507509) is 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one.
What is the SMILES notation for 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one?
The canonical SMILES for 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one is O=C1CCCC(SCCSC2CCCC(=O)C2)C1.
What is the InChIKey of 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one?
The InChIKey is SUAZEFSEUQTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c15-11-3-1-5-13(9-11)17-7-8-18-14-6-2-4-12(16)10-14/h13-14H,1-10H2.
What are the key properties of 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one?
3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one has a molecular weight of 286.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxocyclohexyl)sulfanylethylsulfanyl]cyclohexan-1-one is sourced from PubChem (CID 11507509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).