4-diethoxyphosphorylsulfanylbenzonitrile

C11H14NO3PS — CID 164685616

IUPAC4-diethoxyphosphorylsulfanylbenzonitrile
SMILESCCOP(=O)(OCC)Sc1ccc(C#N)cc1
InChIInChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)17-11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3
InChIKeyKTNUDFFMFLKYHS-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.83
Rot. Bonds6

About 4-diethoxyphosphorylsulfanylbenzonitrile

4-diethoxyphosphorylsulfanylbenzonitrile (PubChem CID 164685616) has the molecular formula C11H14NO3PS and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-diethoxyphosphorylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-diethoxyphosphorylsulfanylbenzonitrile
PubChem CID164685616
Molecular FormulaC11H14NO3PS
Molecular Weight271.28 g/mol
Exact Mass271.04
IUPAC Name4-diethoxyphosphorylsulfanylbenzonitrile
SMILESCCOP(=O)(OCC)Sc1ccc(C#N)cc1
InChIInChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)17-11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3
InChIKeyKTNUDFFMFLKYHS-UHFFFAOYSA-N
XLogP3.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphorylbenzonitrile
CID 3613497
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
CID 166609655
4-[butoxy(methyl)phosphoryl]benzonitrile
CID 13301466
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
4-[ethoxy(propylsulfanyl)phosphinothioyl]oxybenzonitrile
CID 12941246
azane;benzene-1,4-dicarbonitrile
CID 174336566
1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea
CID 88794062
4-hydroxysulfanylbenzonitrile
CID 67172799
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
CID 102579858
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-cyanobenzenesulfonate
CID 10878452

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylsulfanylbenzonitrile?
The IUPAC name of 4-diethoxyphosphorylsulfanylbenzonitrile (CID 164685616) is 4-diethoxyphosphorylsulfanylbenzonitrile.
What is the SMILES notation for 4-diethoxyphosphorylsulfanylbenzonitrile?
The canonical SMILES for 4-diethoxyphosphorylsulfanylbenzonitrile is CCOP(=O)(OCC)Sc1ccc(C#N)cc1.
What is the InChIKey of 4-diethoxyphosphorylsulfanylbenzonitrile?
The InChIKey is KTNUDFFMFLKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO3PS/c1-3-14-16(13,15-4-2)17-11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphorylsulfanylbenzonitrile?
4-diethoxyphosphorylsulfanylbenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylsulfanylbenzonitrile is sourced from PubChem (CID 164685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).