2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium

C14H28NS+ — CID 6453537

IUPAC2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+](CC)CC(C)C#N
InChIInChI=1S/C14H28NS/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15/h13-14H,5-9,11-12H2,1-4H3/q+1
InChIKeyLHOMQRZZXSIPDI-UHFFFAOYSA-N
MW242.45 g/mol
LogP4.00
Rot. Bonds9

About 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium

2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium (PubChem CID 6453537) has the molecular formula C14H28NS+ and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium.

Molecular Properties

Compound Name2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium
PubChem CID6453537
Molecular FormulaC14H28NS+
Molecular Weight242.45 g/mol
Exact Mass242.19
IUPAC Name2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+](CC)CC(C)C#N
InChIInChI=1S/C14H28NS/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15/h13-14H,5-9,11-12H2,1-4H3/q+1
InChIKeyLHOMQRZZXSIPDI-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium?
The IUPAC name of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium (CID 6453537) is 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium.
What is the SMILES notation for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium?
The canonical SMILES for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium is CCCCC(CC)C[S+](CC)CC(C)C#N.
What is the InChIKey of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium?
The InChIKey is LHOMQRZZXSIPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NS/c1-5-8-9-14(6-2)12-16(7-3)11-13(4)10-15/h13-14H,5-9,11-12H2,1-4H3/q+1.
What are the key properties of 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium?
2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium has a molecular weight of 242.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropyl-ethyl-(2-ethylhexyl)sulfanium is sourced from PubChem (CID 6453537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).