1-cyclohexyl-2,2-bis(sulfanyl)ethanone

C8H14OS2 — CID 87477865

IUPAC1-cyclohexyl-2,2-bis(sulfanyl)ethanone
SMILESO=C(C(S)S)C1CCCCC1
InChIInChI=1S/C8H14OS2/c9-7(8(10)11)6-4-2-1-3-5-6/h6,8,10-11H,1-5H2
InChIKeyWMDDECTUXCNWAJ-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.32
Rot. Bonds2

About 1-cyclohexyl-2,2-bis(sulfanyl)ethanone

1-cyclohexyl-2,2-bis(sulfanyl)ethanone (PubChem CID 87477865) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-cyclohexyl-2,2-bis(sulfanyl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2,2-bis(sulfanyl)ethanone
PubChem CID87477865
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name1-cyclohexyl-2,2-bis(sulfanyl)ethanone
SMILESO=C(C(S)S)C1CCCCC1
InChIInChI=1S/C8H14OS2/c9-7(8(10)11)6-4-2-1-3-5-6/h6,8,10-11H,1-5H2
InChIKeyWMDDECTUXCNWAJ-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2,2-bis(sulfanyl)ethanone?
The IUPAC name of 1-cyclohexyl-2,2-bis(sulfanyl)ethanone (CID 87477865) is 1-cyclohexyl-2,2-bis(sulfanyl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2,2-bis(sulfanyl)ethanone?
The canonical SMILES for 1-cyclohexyl-2,2-bis(sulfanyl)ethanone is O=C(C(S)S)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,2-bis(sulfanyl)ethanone?
The InChIKey is WMDDECTUXCNWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c9-7(8(10)11)6-4-2-1-3-5-6/h6,8,10-11H,1-5H2.
What are the key properties of 1-cyclohexyl-2,2-bis(sulfanyl)ethanone?
1-cyclohexyl-2,2-bis(sulfanyl)ethanone has a molecular weight of 190.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2-bis(sulfanyl)ethanone is sourced from PubChem (CID 87477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).