ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate

C21H29O3PS — CID 140982335

IUPACethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate
SMILESCCCC(CPCSc1ccc2ccccc2c1)(OCC)C(=O)OCC
InChIInChI=1S/C21H29O3PS/c1-4-13-21(24-6-3,20(22)23-5-2)15-25-16-26-19-12-11-17-9-7-8-10-18(17)14-19/h7-12,14,25H,4-6,13,15-16H2,1-3H3
InChIKeyDXZVIDCSQWCDOV-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.71
Rot. Bonds11

About ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate

ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate (PubChem CID 140982335) has the molecular formula C21H29O3PS and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate
PubChem CID140982335
Molecular FormulaC21H29O3PS
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Nameethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate
SMILESCCCC(CPCSc1ccc2ccccc2c1)(OCC)C(=O)OCC
InChIInChI=1S/C21H29O3PS/c1-4-13-21(24-6-3,20(22)23-5-2)15-25-16-26-19-12-11-17-9-7-8-10-18(17)14-19/h7-12,14,25H,4-6,13,15-16H2,1-3H3
InChIKeyDXZVIDCSQWCDOV-UHFFFAOYSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate 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-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982285
2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982289
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl 2-ethoxy-2-[(4-methylphenyl)sulfonyloxymethylphosphanylmethyl]-4-phenylbutanoate
CID 140982333
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
CID 70222692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate?
The IUPAC name of ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate (CID 140982335) is ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate.
What is the SMILES notation for ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate?
The canonical SMILES for ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate is CCCC(CPCSc1ccc2ccccc2c1)(OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate?
The InChIKey is DXZVIDCSQWCDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O3PS/c1-4-13-21(24-6-3,20(22)23-5-2)15-25-16-26-19-12-11-17-9-7-8-10-18(17)14-19/h7-12,14,25H,4-6,13,15-16H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate?
ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate has a molecular weight of 392.50 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoate is sourced from PubChem (CID 140982335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).