3-sulfanylidenecyclononan-1-one

C9H14OS — CID 150913596

IUPAC3-sulfanylidenecyclononan-1-one
SMILESO=C1CCCCCCC(=S)C1
InChIInChI=1S/C9H14OS/c10-8-5-3-1-2-4-6-9(11)7-8/h1-7H2
InChIKeyLCMSEQUQIPRJSP-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.67
Rot. Bonds

About 3-sulfanylidenecyclononan-1-one

3-sulfanylidenecyclononan-1-one (PubChem CID 150913596) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-sulfanylidenecyclononan-1-one.

Molecular Properties

Compound Name3-sulfanylidenecyclononan-1-one
PubChem CID150913596
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-sulfanylidenecyclononan-1-one
SMILESO=C1CCCCCCC(=S)C1
InChIInChI=1S/C9H14OS/c10-8-5-3-1-2-4-6-9(11)7-8/h1-7H2
InChIKeyLCMSEQUQIPRJSP-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenecyclononan-1-one?
The IUPAC name of 3-sulfanylidenecyclononan-1-one (CID 150913596) is 3-sulfanylidenecyclononan-1-one.
What is the SMILES notation for 3-sulfanylidenecyclononan-1-one?
The canonical SMILES for 3-sulfanylidenecyclononan-1-one is O=C1CCCCCCC(=S)C1.
What is the InChIKey of 3-sulfanylidenecyclononan-1-one?
The InChIKey is LCMSEQUQIPRJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c10-8-5-3-1-2-4-6-9(11)7-8/h1-7H2.
What are the key properties of 3-sulfanylidenecyclononan-1-one?
3-sulfanylidenecyclononan-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenecyclononan-1-one is sourced from PubChem (CID 150913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).