3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile

C15H29N2O3PS2 — CID 167155477

IUPAC3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1CSSCCC[C@@H]1O
InChIInChI=1S/C15H29N2O3PS2/c1-12(2)17(13(3)4)21(19-9-6-8-16)20-15-11-23-22-10-5-7-14(15)18/h12-15,18H,5-7,9-11H2,1-4H3/t14-,15-,21?/m0/s1
InChIKeyMDJLJPFLTGMEEG-CJUKTHODSA-N
MW380.52 g/mol
LogP4.18
Rot. Bonds8

About 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 167155477) has the molecular formula C15H29N2O3PS2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID167155477
Molecular FormulaC15H29N2O3PS2
Molecular Weight380.52 g/mol
Exact Mass380.14
IUPAC Name3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1CSSCCC[C@@H]1O
InChIInChI=1S/C15H29N2O3PS2/c1-12(2)17(13(3)4)21(19-9-6-8-16)20-15-11-23-22-10-5-7-14(15)18/h12-15,18H,5-7,9-11H2,1-4H3/t14-,15-,21?/m0/s1
InChIKeyMDJLJPFLTGMEEG-CJUKTHODSA-N
XLogP4.18
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-[(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-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
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]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
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]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile (CID 167155477) is 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1CSSCCC[C@@H]1O.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is MDJLJPFLTGMEEG-CJUKTHODSA-N. The full InChI is InChI=1S/C15H29N2O3PS2/c1-12(2)17(13(3)4)21(19-9-6-8-16)20-15-11-23-22-10-5-7-14(15)18/h12-15,18H,5-7,9-11H2,1-4H3/t14-,15-,21?/m0/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 380.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 167155477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).