2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile

C10H17N2O3PS — CID 139831281

IUPAC2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
SMILESCCOP(=O)(OCC)C(C#N)(C#N)CCSC
InChIInChI=1S/C10H17N2O3PS/c1-4-14-16(13,15-5-2)10(8-11,9-12)6-7-17-3/h4-7H2,1-3H3
InChIKeySRRMPTBOGKCVAB-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.79
Rot. Bonds8

About 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile

2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile (PubChem CID 139831281) has the molecular formula C10H17N2O3PS and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
PubChem CID139831281
Molecular FormulaC10H17N2O3PS
Molecular Weight276.30 g/mol
Exact Mass276.07
IUPAC Name2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
SMILESCCOP(=O)(OCC)C(C#N)(C#N)CCSC
InChIInChI=1S/C10H17N2O3PS/c1-4-14-16(13,15-5-2)10(8-11,9-12)6-7-17-3/h4-7H2,1-3H3
InChIKeySRRMPTBOGKCVAB-UHFFFAOYSA-N
XLogP2.79
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
4,4-bis(diethoxyphosphoryl)heptanedinitrile
CID 15811799
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
CID 100960610
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
CID 5324044
[cyano(ethoxy)methyl]-ethoxyphosphinic acid
CID 150135175
(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
CID 12524631
2-diethoxyphosphorylbutanenitrile
CID 13179404
CID 175738104
CID 175738104
azane;[dimethylamino(ethoxy)phosphoryl]formonitrile
CID 175744163

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile?
The IUPAC name of 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile (CID 139831281) is 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile?
The canonical SMILES for 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile is CCOP(=O)(OCC)C(C#N)(C#N)CCSC.
What is the InChIKey of 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile?
The InChIKey is SRRMPTBOGKCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3PS/c1-4-14-16(13,15-5-2)10(8-11,9-12)6-7-17-3/h4-7H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile?
2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile has a molecular weight of 276.30 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile is sourced from PubChem (CID 139831281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).