3-sulfanylidenecyclohexan-1-one

C6H8OS — CID 91398842

IUPAC3-sulfanylidenecyclohexan-1-one
SMILESO=C1CCCC(=S)C1
InChIInChI=1S/C6H8OS/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKeyOYYLZBBISIZUCP-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.50
Rot. Bonds

About 3-sulfanylidenecyclohexan-1-one

3-sulfanylidenecyclohexan-1-one (PubChem CID 91398842) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 3-sulfanylidenecyclohexan-1-one.

Molecular Properties

Compound Name3-sulfanylidenecyclohexan-1-one
PubChem CID91398842
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name3-sulfanylidenecyclohexan-1-one
SMILESO=C1CCCC(=S)C1
InChIInChI=1S/C6H8OS/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKeyOYYLZBBISIZUCP-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylidenecyclononan-1-one
CID 150913596
cycloheptane-1,3-dione
CID 4072367
cyclohexane-1,3-dione;methanethioic S-acid
CID 159444776
cyclopentanone;sulfur monoxide
CID 70608857
1,2,3,4,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-5-one
CID 20565982
3-propan-2-ylidenecyclohexan-1-one
CID 130029806
CID 162230812
CID 162230812
cyclotricosanone
CID 54375596
cyclododecanone
CID 141308130
cycloheptanethione
CID 13294349
CID 88913583
CID 88913583
1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione
CID 101180235

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenecyclohexan-1-one?
The IUPAC name of 3-sulfanylidenecyclohexan-1-one (CID 91398842) is 3-sulfanylidenecyclohexan-1-one.
What is the SMILES notation for 3-sulfanylidenecyclohexan-1-one?
The canonical SMILES for 3-sulfanylidenecyclohexan-1-one is O=C1CCCC(=S)C1.
What is the InChIKey of 3-sulfanylidenecyclohexan-1-one?
The InChIKey is OYYLZBBISIZUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c7-5-2-1-3-6(8)4-5/h1-4H2.
What are the key properties of 3-sulfanylidenecyclohexan-1-one?
3-sulfanylidenecyclohexan-1-one has a molecular weight of 128.20 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenecyclohexan-1-one is sourced from PubChem (CID 91398842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).