hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium

C18H35OS+ — CID 88678111

IUPAChexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium
SMILESC=CC[S+](CCCCCC)CCCCC1CCCCO1
InChIInChI=1S/C18H35OS/c1-3-5-6-10-16-20(15-4-2)17-11-8-13-18-12-7-9-14-19-18/h4,18H,2-3,5-17H2,1H3/q+1
InChIKeyUISZNEHQCKCRCZ-UHFFFAOYSA-N
MW299.54 g/mol
LogP5.11
Rot. Bonds12

About hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium

hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium (PubChem CID 88678111) has the molecular formula C18H35OS+ and a molecular weight of 299.54 g/mol. Its IUPAC name is hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium.

Molecular Properties

Compound Namehexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium
PubChem CID88678111
Molecular FormulaC18H35OS+
Molecular Weight299.54 g/mol
Exact Mass299.24
IUPAC Namehexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium
SMILESC=CC[S+](CCCCCC)CCCCC1CCCCO1
InChIInChI=1S/C18H35OS/c1-3-5-6-10-16-20(15-4-2)17-11-8-13-18-12-7-9-14-19-18/h4,18H,2-3,5-17H2,1H3/q+1
InChIKeyUISZNEHQCKCRCZ-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium?
The IUPAC name of hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium (CID 88678111) is hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium.
What is the SMILES notation for hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium?
The canonical SMILES for hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium is C=CC[S+](CCCCCC)CCCCC1CCCCO1.
What is the InChIKey of hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium?
The InChIKey is UISZNEHQCKCRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35OS/c1-3-5-6-10-16-20(15-4-2)17-11-8-13-18-12-7-9-14-19-18/h4,18H,2-3,5-17H2,1H3/q+1.
What are the key properties of hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium?
hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium has a molecular weight of 299.54 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-[4-(oxan-2-yl)butyl]-prop-2-enylsulfanium is sourced from PubChem (CID 88678111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).