ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide

C12H25BrOS — CID 88679185

IUPACethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide
SMILESCC[S+](C)CCCCCC1CCCO1.[Br-]
InChIInChI=1S/C12H25OS.BrH/c1-3-14(2)11-6-4-5-8-12-9-7-10-13-12;/h12H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyZOAZASZORYVCMF-UHFFFAOYSA-M
MW297.30 g/mol
LogP-0.00
Rot. Bonds7

About ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide

ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide (PubChem CID 88679185) has the molecular formula C12H25BrOS and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide.

Molecular Properties

Compound Nameethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide
PubChem CID88679185
Molecular FormulaC12H25BrOS
Molecular Weight297.30 g/mol
Exact Mass296.08
IUPAC Nameethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide
SMILESCC[S+](C)CCCCCC1CCCO1.[Br-]
InChIInChI=1S/C12H25OS.BrH/c1-3-14(2)11-6-4-5-8-12-9-7-10-13-12;/h12H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyZOAZASZORYVCMF-UHFFFAOYSA-M
XLogP-0.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 5-0.00
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'}

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Related Compounds

ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium
CID 23326622
diethyl-[6-(oxolan-2-yl)hexyl]sulfanium
CID 23326620
2-tetradecyloxolane
CID 10683364
2-hexyloxolane;oxolane
CID 173130151
cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
CID 88679064
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
dibenzyl-[6-(oxolan-2-yl)hexyl]sulfanium
CID 20531619
5-(oxolan-2-yl)-N-propan-2-ylpentan-1-amine
CID 65166491
2-butyloxolane;pentylcyclopentane
CID 143579314
2-octadecyloxetane
CID 168986267
2-[3-(oxiran-2-yl)propyl]oxolane
CID 115410470

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide?
The IUPAC name of ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide (CID 88679185) is ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide.
What is the SMILES notation for ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide?
The canonical SMILES for ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide is CC[S+](C)CCCCCC1CCCO1.[Br-].
What is the InChIKey of ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide?
The InChIKey is ZOAZASZORYVCMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.BrH/c1-3-14(2)11-6-4-5-8-12-9-7-10-13-12;/h12H,3-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide?
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide has a molecular weight of 297.30 g/mol, XLogP of -0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide is sourced from PubChem (CID 88679185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).