but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium

C13H25OS+ — CID 23326603

IUPACbut-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium
SMILESC=CCC[S+](C)CCCCC1CCCO1
InChIInChI=1S/C13H25OS/c1-3-4-11-15(2)12-6-5-8-13-9-7-10-14-13/h3,13H,1,4-12H2,2H3/q+1
InChIKeyHLZVLHVKXJYUNJ-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.16
Rot. Bonds8

About but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium

but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium (PubChem CID 23326603) has the molecular formula C13H25OS+ and a molecular weight of 229.41 g/mol. Its IUPAC name is but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium.

Molecular Properties

Compound Namebut-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium
PubChem CID23326603
Molecular FormulaC13H25OS+
Molecular Weight229.41 g/mol
Exact Mass229.16
IUPAC Namebut-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium
SMILESC=CCC[S+](C)CCCCC1CCCO1
InChIInChI=1S/C13H25OS/c1-3-4-11-15(2)12-6-5-8-13-9-7-10-14-13/h3,13H,1,4-12H2,2H3/q+1
InChIKeyHLZVLHVKXJYUNJ-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.16
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 but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium?
The IUPAC name of but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium (CID 23326603) is but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium.
What is the SMILES notation for but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium?
The canonical SMILES for but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium is C=CCC[S+](C)CCCCC1CCCO1.
What is the InChIKey of but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium?
The InChIKey is HLZVLHVKXJYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25OS/c1-3-4-11-15(2)12-6-5-8-13-9-7-10-14-13/h3,13H,1,4-12H2,2H3/q+1.
What are the key properties of but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium?
but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium has a molecular weight of 229.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium is sourced from PubChem (CID 23326603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).