(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium

C20H26O3PS+ — CID 67615408

IUPAC(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
SMILESCCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15H,5,13-14H2,1-4H3/q+1
InChIKeyXRCLZBHYEZVSQF-UHFFFAOYSA-N
MW377.47 g/mol
LogP6.08
Rot. Bonds8

About (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium

(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium (PubChem CID 67615408) has the molecular formula C20H26O3PS+ and a molecular weight of 377.47 g/mol. Its IUPAC name is (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium.

Molecular Properties

Compound Name(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
PubChem CID67615408
Molecular FormulaC20H26O3PS+
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
SMILESCCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15H,5,13-14H2,1-4H3/q+1
InChIKeyXRCLZBHYEZVSQF-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
CID 67615098
(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
CID 140971119
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 140971613
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate
CID 140982335
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The IUPAC name of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium (CID 67615408) is (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium.
What is the SMILES notation for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The canonical SMILES for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium is CCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1ccc2ccccc2c1.
What is the InChIKey of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The InChIKey is XRCLZBHYEZVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15H,5,13-14H2,1-4H3/q+1.
What are the key properties of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium has a molecular weight of 377.47 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium is sourced from PubChem (CID 67615408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).