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

C14H27N2O3PS2 — CID 164565439

IUPAC3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCO[C@H]1CSSC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C14H27N2O3PS2/c1-11(2)16(12(3)4)20(18-8-6-7-15)19-14-10-22-21-9-13(14)17-5/h11-14H,6,8-10H2,1-5H3/t13-,14-,20?/m0/s1
InChIKeyHHNKCOMFDODQKB-JWDIZXQDSA-N
MW366.49 g/mol
LogP4.06
Rot. Bonds9

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

3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 164565439) has the molecular formula C14H27N2O3PS2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID164565439
Molecular FormulaC14H27N2O3PS2
Molecular Weight366.49 g/mol
Exact Mass366.12
IUPAC Name3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCO[C@H]1CSSC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C14H27N2O3PS2/c1-11(2)16(12(3)4)20(18-8-6-7-15)19-14-10-22-21-9-13(14)17-5/h11-14H,6,8-10H2,1-5H3/t13-,14-,20?/m0/s1
InChIKeyHHNKCOMFDODQKB-JWDIZXQDSA-N
XLogP4.06
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
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-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 167155477
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
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]-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
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
3-[[di(propan-2-yl)amino]-[5-methoxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 170226244
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile (CID 164565439) is 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile is CO[C@H]1CSSC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is HHNKCOMFDODQKB-JWDIZXQDSA-N. The full InChI is InChI=1S/C14H27N2O3PS2/c1-11(2)16(12(3)4)20(18-8-6-7-15)19-14-10-22-21-9-13(14)17-5/h11-14H,6,8-10H2,1-5H3/t13-,14-,20?/m0/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 366.49 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 164565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).