3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile

C13H27N2O4PS — CID 76660393

IUPAC3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
SMILESCCS(=O)(=O)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C13H27N2O4PS/c1-6-21(16,17)11-10-19-20(18-9-7-8-14)15(12(2)3)13(4)5/h12-13H,6-7,9-11H2,1-5H3
InChIKeyISPYGRZWCPCFBR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.71
Rot. Bonds11

About 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile (PubChem CID 76660393) has the molecular formula C13H27N2O4PS and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
PubChem CID76660393
Molecular FormulaC13H27N2O4PS
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
SMILESCCS(=O)(=O)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C13H27N2O4PS/c1-6-21(16,17)11-10-19-20(18-9-7-8-14)15(12(2)3)13(4)5/h12-13H,6-7,9-11H2,1-5H3
InChIKeyISPYGRZWCPCFBR-UHFFFAOYSA-N
XLogP2.71
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138485326
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378697
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
N-bis(but-3-ynoxy)phosphanyl-N-propan-2-ylpropan-2-amine
CID 24984157

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile (CID 76660393) is 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile is CCS(=O)(=O)CCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile?
The InChIKey is ISPYGRZWCPCFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O4PS/c1-6-21(16,17)11-10-19-20(18-9-7-8-14)15(12(2)3)13(4)5/h12-13H,6-7,9-11H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile has a molecular weight of 338.41 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 76660393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).