decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium

C25H45O2S+ — CID 172720647

IUPACdecan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium
SMILESCCCCCCCCC(C)O[S+](CCCO)CCCCCCc1ccccc1
InChIInChI=1S/C25H45O2S/c1-3-4-5-6-7-11-17-24(2)27-28(23-16-21-26)22-15-9-8-12-18-25-19-13-10-14-20-25/h10,13-14,19-20,24,26H,3-9,11-12,15-18,21-23H2,1-2H3/q+1
InChIKeyGLWPXOMDQFUFCT-UHFFFAOYSA-N
MW409.70 g/mol
LogP6.86
Rot. Bonds19

About decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium

decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium (PubChem CID 172720647) has the molecular formula C25H45O2S+ and a molecular weight of 409.70 g/mol. Its IUPAC name is decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium.

Molecular Properties

Compound Namedecan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium
PubChem CID172720647
Molecular FormulaC25H45O2S+
Molecular Weight409.70 g/mol
Exact Mass409.31
IUPAC Namedecan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium
SMILESCCCCCCCCC(C)O[S+](CCCO)CCCCCCc1ccccc1
InChIInChI=1S/C25H45O2S/c1-3-4-5-6-7-11-17-24(2)27-28(23-16-21-26)22-15-9-8-12-18-25-19-13-10-14-20-25/h10,13-14,19-20,24,26H,3-9,11-12,15-18,21-23H2,1-2H3/q+1
InChIKeyGLWPXOMDQFUFCT-UHFFFAOYSA-N
XLogP6.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylnonyl 9-phenylnonanoate
CID 153439717
hexylbenzene;hydrogen peroxide
CID 90001206
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium?
The IUPAC name of decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium (CID 172720647) is decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium.
What is the SMILES notation for decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium?
The canonical SMILES for decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium is CCCCCCCCC(C)O[S+](CCCO)CCCCCCc1ccccc1.
What is the InChIKey of decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium?
The InChIKey is GLWPXOMDQFUFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45O2S/c1-3-4-5-6-7-11-17-24(2)27-28(23-16-21-26)22-15-9-8-12-18-25-19-13-10-14-20-25/h10,13-14,19-20,24,26H,3-9,11-12,15-18,21-23H2,1-2H3/q+1.
What are the key properties of decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium?
decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium has a molecular weight of 409.70 g/mol, XLogP of 6.86, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yloxy-(3-hydroxypropyl)-(6-phenylhexyl)sulfanium is sourced from PubChem (CID 172720647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).