1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C22H37N2O4PS2 — CID 164565415

IUPAC1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1CSSC1(C)C.COc1cccc(OC)c1
InChIInChI=1S/C14H27N2O2PS2.C8H10O2/c1-11(2)16(12(3)4)19(17-9-7-8-15)18-13-10-20-21-14(13,5)6;1-9-7-4-3-5-8(6-7)10-2/h11-13H,7,9-10H2,1-6H3;3-6H,1-2H3
InChIKeyPKSUGCSWIBOMKO-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.52
Rot. Bonds10

About 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 164565415) has the molecular formula C22H37N2O4PS2 and a molecular weight of 488.66 g/mol. Its IUPAC name is 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID164565415
Molecular FormulaC22H37N2O4PS2
Molecular Weight488.66 g/mol
Exact Mass488.19
IUPAC Name1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1CSSC1(C)C.COc1cccc(OC)c1
InChIInChI=1S/C14H27N2O2PS2.C8H10O2/c1-11(2)16(12(3)4)19(17-9-7-8-15)18-13-10-20-21-14(13,5)6;1-9-7-4-3-5-8(6-7)10-2/h11-13H,7,9-10H2,1-6H3;3-6H,1-2H3
InChIKeyPKSUGCSWIBOMKO-UHFFFAOYSA-N
XLogP6.52
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.52
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 164565415) is 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OC1CSSC1(C)C.COc1cccc(OC)c1.
What is the InChIKey of 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is PKSUGCSWIBOMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2O2PS2.C8H10O2/c1-11(2)16(12(3)4)19(17-9-7-8-15)18-13-10-20-21-14(13,5)6;1-9-7-4-3-5-8(6-7)10-2/h11-13H,7,9-10H2,1-6H3;3-6H,1-2H3.
What are the key properties of 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 488.66 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxybenzene;3-[(3,3-dimethyldithiolan-4-yl)oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 164565415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).