2,2-diethoxy-3-phenylthiaphosphiran-2-ium

C11H16O2PS+ — CID 101386724

IUPAC2,2-diethoxy-3-phenylthiaphosphiran-2-ium
SMILESCCO[P+]1(OCC)SC1c1ccccc1
InChIInChI=1S/C11H16O2PS/c1-3-12-14(13-4-2)11(15-14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/q+1
InChIKeyREWIWFWGRQXCGT-UHFFFAOYSA-N
MW243.29 g/mol
LogP4.27
Rot. Bonds5

About 2,2-diethoxy-3-phenylthiaphosphiran-2-ium

2,2-diethoxy-3-phenylthiaphosphiran-2-ium (PubChem CID 101386724) has the molecular formula C11H16O2PS+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 2,2-diethoxy-3-phenylthiaphosphiran-2-ium.

Molecular Properties

Compound Name2,2-diethoxy-3-phenylthiaphosphiran-2-ium
PubChem CID101386724
Molecular FormulaC11H16O2PS+
Molecular Weight243.29 g/mol
Exact Mass243.06
IUPAC Name2,2-diethoxy-3-phenylthiaphosphiran-2-ium
SMILESCCO[P+]1(OCC)SC1c1ccccc1
InChIInChI=1S/C11H16O2PS/c1-3-12-14(13-4-2)11(15-14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/q+1
InChIKeyREWIWFWGRQXCGT-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 23416261
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(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
cyclobutylbenzene;triethoxysilane
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3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
CID 100962875
butyl(phenyl)iodanium
CID 87304112

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-phenylthiaphosphiran-2-ium?
The IUPAC name of 2,2-diethoxy-3-phenylthiaphosphiran-2-ium (CID 101386724) is 2,2-diethoxy-3-phenylthiaphosphiran-2-ium.
What is the SMILES notation for 2,2-diethoxy-3-phenylthiaphosphiran-2-ium?
The canonical SMILES for 2,2-diethoxy-3-phenylthiaphosphiran-2-ium is CCO[P+]1(OCC)SC1c1ccccc1.
What is the InChIKey of 2,2-diethoxy-3-phenylthiaphosphiran-2-ium?
The InChIKey is REWIWFWGRQXCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2PS/c1-3-12-14(13-4-2)11(15-14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/q+1.
What are the key properties of 2,2-diethoxy-3-phenylthiaphosphiran-2-ium?
2,2-diethoxy-3-phenylthiaphosphiran-2-ium has a molecular weight of 243.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-phenylthiaphosphiran-2-ium is sourced from PubChem (CID 101386724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).