2-(diethoxyphosphorylmethylsulfanyl)aniline

C11H18NO3PS — CID 54441509

IUPAC2-(diethoxyphosphorylmethylsulfanyl)aniline
SMILESCCOP(=O)(CSc1ccccc1N)OCC
InChIInChI=1S/C11H18NO3PS/c1-3-14-16(13,15-4-2)9-17-11-8-6-5-7-10(11)12/h5-8H,3-4,9,12H2,1-2H3
InChIKeyWOKVUIIMNNWGOI-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.58
Rot. Bonds7

About 2-(diethoxyphosphorylmethylsulfanyl)aniline

2-(diethoxyphosphorylmethylsulfanyl)aniline (PubChem CID 54441509) has the molecular formula C11H18NO3PS and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethylsulfanyl)aniline
PubChem CID54441509
Molecular FormulaC11H18NO3PS
Molecular Weight275.31 g/mol
Exact Mass275.07
IUPAC Name2-(diethoxyphosphorylmethylsulfanyl)aniline
SMILESCCOP(=O)(CSc1ccccc1N)OCC
InChIInChI=1S/C11H18NO3PS/c1-3-14-16(13,15-4-2)9-17-11-8-6-5-7-10(11)12/h5-8H,3-4,9,12H2,1-2H3
InChIKeyWOKVUIIMNNWGOI-UHFFFAOYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene
CID 134216339
2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
CID 10730873
ethane;2-propylsulfanylaniline
CID 143337712
2-(diethoxyphosphorylmethyl)-3-fluoroaniline
CID 166609654
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
2-(2-propoxyethylsulfanyl)aniline
CID 106453300
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethylsulfanyl)aniline?
The IUPAC name of 2-(diethoxyphosphorylmethylsulfanyl)aniline (CID 54441509) is 2-(diethoxyphosphorylmethylsulfanyl)aniline.
What is the SMILES notation for 2-(diethoxyphosphorylmethylsulfanyl)aniline?
The canonical SMILES for 2-(diethoxyphosphorylmethylsulfanyl)aniline is CCOP(=O)(CSc1ccccc1N)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethylsulfanyl)aniline?
The InChIKey is WOKVUIIMNNWGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3PS/c1-3-14-16(13,15-4-2)9-17-11-8-6-5-7-10(11)12/h5-8H,3-4,9,12H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethylsulfanyl)aniline?
2-(diethoxyphosphorylmethylsulfanyl)aniline has a molecular weight of 275.31 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethylsulfanyl)aniline is sourced from PubChem (CID 54441509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).