octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium

C18H37OS+ — CID 173412419

IUPACoctyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
SMILESCCCCCCCC[S+](CCC)CCC1CCCCO1
InChIInChI=1S/C18H37OS/c1-3-5-6-7-8-11-16-20(15-4-2)17-13-18-12-9-10-14-19-18/h18H,3-17H2,1-2H3/q+1
InChIKeyWAPKPRDACFRJTF-UHFFFAOYSA-N
MW301.56 g/mol
LogP5.33
Rot. Bonds12

About octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium

octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium (PubChem CID 173412419) has the molecular formula C18H37OS+ and a molecular weight of 301.56 g/mol. Its IUPAC name is octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium.

Molecular Properties

Compound Nameoctyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
PubChem CID173412419
Molecular FormulaC18H37OS+
Molecular Weight301.56 g/mol
Exact Mass301.26
IUPAC Nameoctyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
SMILESCCCCCCCC[S+](CCC)CCC1CCCCO1
InChIInChI=1S/C18H37OS/c1-3-5-6-7-8-11-16-20(15-4-2)17-13-18-12-9-10-14-19-18/h18H,3-17H2,1-2H3/q+1
InChIKeyWAPKPRDACFRJTF-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.56
LogP ≤ 55.33
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

cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
CID 88679064
2-tetradecyloxolane
CID 10683364
diethyl-[6-(oxolan-2-yl)hexyl]sulfanium
CID 23326620
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-hexyloxolane;oxolane
CID 173130151
1-(oxan-2-yl)nonan-3-amine
CID 115833397
oxolan-2-ylmethyl(dipropyl)sulfanium
CID 173412395
2-octadecyloxetane
CID 168986267
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-butyloxolane;pentylcyclopentane
CID 143579314
butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium
CID 23326570
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium
CID 23326622

Frequently Asked Questions

What is the IUPAC name of octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The IUPAC name of octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium (CID 173412419) is octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium.
What is the SMILES notation for octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The canonical SMILES for octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium is CCCCCCCC[S+](CCC)CCC1CCCCO1.
What is the InChIKey of octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The InChIKey is WAPKPRDACFRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37OS/c1-3-5-6-7-8-11-16-20(15-4-2)17-13-18-12-9-10-14-19-18/h18H,3-17H2,1-2H3/q+1.
What are the key properties of octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium has a molecular weight of 301.56 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium is sourced from PubChem (CID 173412419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).