5-methylsulfanyldeca-1,9-dien-3-one

C11H18OS — CID 12751301

IUPAC5-methylsulfanyldeca-1,9-dien-3-one
SMILESC=CCCCC(CC(=O)C=C)SC
InChIInChI=1S/C11H18OS/c1-4-6-7-8-11(13-3)9-10(12)5-2/h4-5,11H,1-2,6-9H2,3H3
InChIKeyILIJSQJTYKTRAK-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.22
Rot. Bonds8

About 5-methylsulfanyldeca-1,9-dien-3-one

5-methylsulfanyldeca-1,9-dien-3-one (PubChem CID 12751301) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 5-methylsulfanyldeca-1,9-dien-3-one.

Molecular Properties

Compound Name5-methylsulfanyldeca-1,9-dien-3-one
PubChem CID12751301
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name5-methylsulfanyldeca-1,9-dien-3-one
SMILESC=CCCCC(CC(=O)C=C)SC
InChIInChI=1S/C11H18OS/c1-4-6-7-8-11(13-3)9-10(12)5-2/h4-5,11H,1-2,6-9H2,3H3
InChIKeyILIJSQJTYKTRAK-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyldeca-1,9-dien-3-one?
The IUPAC name of 5-methylsulfanyldeca-1,9-dien-3-one (CID 12751301) is 5-methylsulfanyldeca-1,9-dien-3-one.
What is the SMILES notation for 5-methylsulfanyldeca-1,9-dien-3-one?
The canonical SMILES for 5-methylsulfanyldeca-1,9-dien-3-one is C=CCCCC(CC(=O)C=C)SC.
What is the InChIKey of 5-methylsulfanyldeca-1,9-dien-3-one?
The InChIKey is ILIJSQJTYKTRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-4-6-7-8-11(13-3)9-10(12)5-2/h4-5,11H,1-2,6-9H2,3H3.
What are the key properties of 5-methylsulfanyldeca-1,9-dien-3-one?
5-methylsulfanyldeca-1,9-dien-3-one has a molecular weight of 198.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyldeca-1,9-dien-3-one is sourced from PubChem (CID 12751301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).