3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C22H35N2O6PS4 — CID 170710539

IUPAC3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(c2ccccc2)SSC1(CS(C)(=O)=O)CS(C)(=O)=O
InChIInChI=1S/C22H35N2O6PS4/c1-17(2)24(18(3)4)31(29-14-10-13-23)30-21-20(19-11-8-7-9-12-19)32-33-22(21,15-34(5,25)26)16-35(6,27)28/h7-9,11-12,17-18,20-21H,10,14-16H2,1-6H3
InChIKeyQVUIHLGPTSINSW-UHFFFAOYSA-N
MW582.77 g/mol
LogP4.61
Rot. Bonds13

About 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 170710539) has the molecular formula C22H35N2O6PS4 and a molecular weight of 582.77 g/mol. Its IUPAC name is 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID170710539
Molecular FormulaC22H35N2O6PS4
Molecular Weight582.77 g/mol
Exact Mass582.11
IUPAC Name3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(c2ccccc2)SSC1(CS(C)(=O)=O)CS(C)(=O)=O
InChIInChI=1S/C22H35N2O6PS4/c1-17(2)24(18(3)4)31(29-14-10-13-23)30-21-20(19-11-8-7-9-12-19)32-33-22(21,15-34(5,25)26)16-35(6,27)28/h7-9,11-12,17-18,20-21H,10,14-16H2,1-6H3
InChIKeyQVUIHLGPTSINSW-UHFFFAOYSA-N
XLogP4.61
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565381
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
3-[[(4S,5R)-5-(2,4-dimethoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 164565465
[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
CID 167155499
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710667
3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
CID 102030990
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane
CID 91196833

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 170710539) is 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OC1C(c2ccccc2)SSC1(CS(C)(=O)=O)CS(C)(=O)=O.
What is the InChIKey of 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is QVUIHLGPTSINSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O6PS4/c1-17(2)24(18(3)4)31(29-14-10-13-23)30-21-20(19-11-8-7-9-12-19)32-33-22(21,15-34(5,25)26)16-35(6,27)28/h7-9,11-12,17-18,20-21H,10,14-16H2,1-6H3.
What are the key properties of 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 582.77 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 170710539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).