[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid

C9H8Cl2NO3PS — CID 67726992

IUPAC[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid
SMILESN#CC(CSP(=O)(O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2NO3PS/c10-7-1-2-8(9(11)3-7)6(4-12)5-17-16(13,14)15/h1-3,6H,5H2,(H2,13,14,15)
InChIKeyAYOZQEXBTZVTEF-UHFFFAOYSA-N
MW312.11 g/mol
LogP3.43
Rot. Bonds4

About [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid

[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid (PubChem CID 67726992) has the molecular formula C9H8Cl2NO3PS and a molecular weight of 312.11 g/mol. Its IUPAC name is [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid
PubChem CID67726992
Molecular FormulaC9H8Cl2NO3PS
Molecular Weight312.11 g/mol
Exact Mass310.93
IUPAC Name[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid
SMILESN#CC(CSP(=O)(O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2NO3PS/c10-7-1-2-8(9(11)3-7)6(4-12)5-17-16(13,14)15/h1-3,6H,5H2,(H2,13,14,15)
InChIKeyAYOZQEXBTZVTEF-UHFFFAOYSA-N
XLogP3.43
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
bis[(2,4-dichlorophenyl)-hydroxymethyl]phosphinic acid
CID 139464935
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
N-[cyano-(2,4-dichlorophenyl)methyl]acetamide
CID 83543201
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432
3-cyano-3-(2,5-dichlorophenyl)propanoic acid
CID 82294017
(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
CID 125465890
[cyano-(2,4-dichlorophenyl)methyl]urea
CID 110192031
(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
CID 129362493
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid?
The IUPAC name of [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid (CID 67726992) is [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid.
What is the SMILES notation for [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid?
The canonical SMILES for [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid is N#CC(CSP(=O)(O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid?
The InChIKey is AYOZQEXBTZVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2NO3PS/c10-7-1-2-8(9(11)3-7)6(4-12)5-17-16(13,14)15/h1-3,6H,5H2,(H2,13,14,15).
What are the key properties of [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid?
[2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid has a molecular weight of 312.11 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(2,4-dichlorophenyl)ethyl]sulfanylphosphonic acid is sourced from PubChem (CID 67726992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).