cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium

C22H43OS+ — CID 88679064

IUPACcyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
SMILESCCCCCCC[S+](CCCCCCC1CCCCO1)CC1CC1
InChIInChI=1S/C22H43OS/c1-2-3-4-6-11-18-24(20-21-15-16-21)19-12-7-5-8-13-22-14-9-10-17-23-22/h21-22H,2-20H2,1H3/q+1
InChIKeyVCYODNACIPWCTF-UHFFFAOYSA-N
MW355.65 g/mol
LogP6.50
Rot. Bonds15

About cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium

cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium (PubChem CID 88679064) has the molecular formula C22H43OS+ and a molecular weight of 355.65 g/mol. Its IUPAC name is cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium.

Molecular Properties

Compound Namecyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
PubChem CID88679064
Molecular FormulaC22H43OS+
Molecular Weight355.65 g/mol
Exact Mass355.30
IUPAC Namecyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
SMILESCCCCCCC[S+](CCCCCCC1CCCCO1)CC1CC1
InChIInChI=1S/C22H43OS/c1-2-3-4-6-11-18-24(20-21-15-16-21)19-12-7-5-8-13-22-14-9-10-17-23-22/h21-22H,2-20H2,1H3/q+1
InChIKeyVCYODNACIPWCTF-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 56.50
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

octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
CID 173412419
2-tetradecyloxolane
CID 10683364
diethyl-[6-(oxolan-2-yl)hexyl]sulfanium
CID 23326620
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-hexyloxolane;oxolane
CID 173130151
2-butyloxolane;pentylcyclopentane
CID 143579314
2-octadecyloxetane
CID 168986267
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium
CID 23326622
butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium
CID 23326570
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide
CID 88679185
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
ethanol;2-pentadecyloxetane
CID 68938646

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium?
The IUPAC name of cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium (CID 88679064) is cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium.
What is the SMILES notation for cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium?
The canonical SMILES for cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium is CCCCCCC[S+](CCCCCCC1CCCCO1)CC1CC1.
What is the InChIKey of cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium?
The InChIKey is VCYODNACIPWCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43OS/c1-2-3-4-6-11-18-24(20-21-15-16-21)19-12-7-5-8-13-22-14-9-10-17-23-22/h21-22H,2-20H2,1H3/q+1.
What are the key properties of cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium?
cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium has a molecular weight of 355.65 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium is sourced from PubChem (CID 88679064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).