(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile

C16H25N4O2PS2 — CID 170710786

IUPAC(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C(C)(C)SSC1(C#N)C#N
InChIInChI=1S/C16H25N4O2PS2/c1-12(2)20(13(3)4)23(21-9-7-8-17)22-14-15(5,6)24-25-16(14,10-18)11-19/h12-14H,7,9H2,1-6H3/t14-,23?/m0/s1
InChIKeySPSUHROLODAKDE-JRQMZCAUSA-N
MW400.51 g/mol
LogP4.61
Rot. Bonds8

About (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile

(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile (PubChem CID 170710786) has the molecular formula C16H25N4O2PS2 and a molecular weight of 400.51 g/mol. Its IUPAC name is (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile.

Molecular Properties

Compound Name(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
PubChem CID170710786
Molecular FormulaC16H25N4O2PS2
Molecular Weight400.51 g/mol
Exact Mass400.12
IUPAC Name(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1C(C)(C)SSC1(C#N)C#N
InChIInChI=1S/C16H25N4O2PS2/c1-12(2)20(13(3)4)23(21-9-7-8-17)22-14-15(5,6)24-25-16(14,10-18)11-19/h12-14H,7,9H2,1-6H3/t14-,23?/m0/s1
InChIKeySPSUHROLODAKDE-JRQMZCAUSA-N
XLogP4.61
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
[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]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565381
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
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]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile?
The IUPAC name of (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile (CID 170710786) is (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile.
What is the SMILES notation for (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile?
The canonical SMILES for (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C(C)(C)SSC1(C#N)C#N.
What is the InChIKey of (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile?
The InChIKey is SPSUHROLODAKDE-JRQMZCAUSA-N. The full InChI is InChI=1S/C16H25N4O2PS2/c1-12(2)20(13(3)4)23(21-9-7-8-17)22-14-15(5,6)24-25-16(14,10-18)11-19/h12-14H,7,9H2,1-6H3/t14-,23?/m0/s1.
What are the key properties of (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile?
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile has a molecular weight of 400.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile is sourced from PubChem (CID 170710786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).