1-prop-2-enylsulfanyloctan-3-one

C11H20OS — CID 88698945

IUPAC1-prop-2-enylsulfanyloctan-3-one
SMILESC=CCSCCC(=O)CCCCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-11(12)8-10-13-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyUHJRDOJYMJOHCR-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.45
Rot. Bonds9

About 1-prop-2-enylsulfanyloctan-3-one

1-prop-2-enylsulfanyloctan-3-one (PubChem CID 88698945) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyloctan-3-one.

Molecular Properties

Compound Name1-prop-2-enylsulfanyloctan-3-one
PubChem CID88698945
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name1-prop-2-enylsulfanyloctan-3-one
SMILESC=CCSCCC(=O)CCCCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-11(12)8-10-13-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyUHJRDOJYMJOHCR-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanyloctan-3-one?
The IUPAC name of 1-prop-2-enylsulfanyloctan-3-one (CID 88698945) is 1-prop-2-enylsulfanyloctan-3-one.
What is the SMILES notation for 1-prop-2-enylsulfanyloctan-3-one?
The canonical SMILES for 1-prop-2-enylsulfanyloctan-3-one is C=CCSCCC(=O)CCCCC.
What is the InChIKey of 1-prop-2-enylsulfanyloctan-3-one?
The InChIKey is UHJRDOJYMJOHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-5-6-7-11(12)8-10-13-9-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of 1-prop-2-enylsulfanyloctan-3-one?
1-prop-2-enylsulfanyloctan-3-one has a molecular weight of 200.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanyloctan-3-one is sourced from PubChem (CID 88698945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).