1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium

C18H25OS+ — CID 140711606

IUPAC1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium
SMILESC=C(OCCCC)c1ccccc1C(=C)[S+]1CCCC1
InChIInChI=1S/C18H25OS/c1-4-5-12-19-15(2)17-10-6-7-11-18(17)16(3)20-13-8-9-14-20/h6-7,10-11H,2-5,8-9,12-14H2,1H3/q+1
InChIKeyYYBIBIPFPZVRRJ-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.86
Rot. Bonds7

About 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium

1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium (PubChem CID 140711606) has the molecular formula C18H25OS+ and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium.

Molecular Properties

Compound Name1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium
PubChem CID140711606
Molecular FormulaC18H25OS+
Molecular Weight289.46 g/mol
Exact Mass289.16
IUPAC Name1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium
SMILESC=C(OCCCC)c1ccccc1C(=C)[S+]1CCCC1
InChIInChI=1S/C18H25OS/c1-4-5-12-19-15(2)17-10-6-7-11-18(17)16(3)20-13-8-9-14-20/h6-7,10-11H,2-5,8-9,12-14H2,1H3/q+1
InChIKeyYYBIBIPFPZVRRJ-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-(1-butoxyethenyl)-1,3-dimethoxybenzene
CID 102226574
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-[3-(1-butoxyethenyl)phenyl]ethanone
CID 86025613
1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate
CID 91719825
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
1-(1-butoxyethenyl)cyclopentene
CID 14296313
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
8-(1-butoxyethenyl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10404331
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 67593623

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium?
The IUPAC name of 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium (CID 140711606) is 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium.
What is the SMILES notation for 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium?
The canonical SMILES for 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium is C=C(OCCCC)c1ccccc1C(=C)[S+]1CCCC1.
What is the InChIKey of 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium?
The InChIKey is YYBIBIPFPZVRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25OS/c1-4-5-12-19-15(2)17-10-6-7-11-18(17)16(3)20-13-8-9-14-20/h6-7,10-11H,2-5,8-9,12-14H2,1H3/q+1.
What are the key properties of 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium?
1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium has a molecular weight of 289.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1-butoxyethenyl)phenyl]ethenyl]thiolan-1-ium is sourced from PubChem (CID 140711606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).