4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane

C17H30O2S — CID 89098495

IUPAC4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane
SMILESC=CC(CCC1CCOCC1)CCC(C)S(=O)C1CC1
InChIInChI=1S/C17H30O2S/c1-3-15(6-7-16-10-12-19-13-11-16)5-4-14(2)20(18)17-8-9-17/h3,14-17H,1,4-13H2,2H3
InChIKeyYVVXHNPZTZHULE-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.08
Rot. Bonds9

About 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane

4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane (PubChem CID 89098495) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane.

Molecular Properties

Compound Name4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane
PubChem CID89098495
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Name4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane
SMILESC=CC(CCC1CCOCC1)CCC(C)S(=O)C1CC1
InChIInChI=1S/C17H30O2S/c1-3-15(6-7-16-10-12-19-13-11-16)5-4-14(2)20(18)17-8-9-17/h3,14-17H,1,4-13H2,2H3
InChIKeyYVVXHNPZTZHULE-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane?
The IUPAC name of 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane (CID 89098495) is 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane.
What is the SMILES notation for 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane?
The canonical SMILES for 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane is C=CC(CCC1CCOCC1)CCC(C)S(=O)C1CC1.
What is the InChIKey of 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane?
The InChIKey is YVVXHNPZTZHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S/c1-3-15(6-7-16-10-12-19-13-11-16)5-4-14(2)20(18)17-8-9-17/h3,14-17H,1,4-13H2,2H3.
What are the key properties of 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane?
4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane has a molecular weight of 298.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropylsulfinyl-3-ethenylheptyl)oxane is sourced from PubChem (CID 89098495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).