8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium

C18H37OS+ — CID 23326685

IUPAC8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](CCCCCCCCC1CCCO1)C(C)C
InChIInChI=1S/C18H37OS/c1-16(2)20(17(3)4)15-10-8-6-5-7-9-12-18-13-11-14-19-18/h16-18H,5-15H2,1-4H3/q+1
InChIKeyNUNGZIABELHORM-UHFFFAOYSA-N
MW301.56 g/mol
LogP5.33
Rot. Bonds11

About 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium

8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium (PubChem CID 23326685) has the molecular formula C18H37OS+ and a molecular weight of 301.56 g/mol. Its IUPAC name is 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium
PubChem CID23326685
Molecular FormulaC18H37OS+
Molecular Weight301.56 g/mol
Exact Mass301.26
IUPAC Name8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](CCCCCCCCC1CCCO1)C(C)C
InChIInChI=1S/C18H37OS/c1-16(2)20(17(3)4)15-10-8-6-5-7-9-12-18-13-11-14-19-18/h16-18H,5-15H2,1-4H3/q+1
InChIKeyNUNGZIABELHORM-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
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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Frequently Asked Questions

What is the IUPAC name of 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium?
The IUPAC name of 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium (CID 23326685) is 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium.
What is the SMILES notation for 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium?
The canonical SMILES for 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium is CC(C)[S+](CCCCCCCCC1CCCO1)C(C)C.
What is the InChIKey of 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium?
The InChIKey is NUNGZIABELHORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37OS/c1-16(2)20(17(3)4)15-10-8-6-5-7-9-12-18-13-11-14-19-18/h16-18H,5-15H2,1-4H3/q+1.
What are the key properties of 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium?
8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium has a molecular weight of 301.56 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxolan-2-yl)octyl-di(propan-2-yl)sulfanium is sourced from PubChem (CID 23326685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).