S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate

C22H47N2O3PS — CID 58533834

IUPACS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
SMILESCC(C)C(=O)SC(C)(C)COCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C22H47N2O3PS/c1-16(2)21(25)29-22(11,12)15-26-13-14-27-28(23(17(3)4)18(5)6)24(19(7)8)20(9)10/h16-20H,13-15H2,1-12H3
InChIKeyYQXWHTNLVOCYIG-UHFFFAOYSA-N
MW450.67 g/mol
LogP6.18
Rot. Bonds14

About S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate

S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate (PubChem CID 58533834) has the molecular formula C22H47N2O3PS and a molecular weight of 450.67 g/mol. Its IUPAC name is S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
PubChem CID58533834
Molecular FormulaC22H47N2O3PS
Molecular Weight450.67 g/mol
Exact Mass450.30
IUPAC NameS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
SMILESCC(C)C(=O)SC(C)(C)COCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C22H47N2O3PS/c1-16(2)21(25)29-22(11,12)15-26-13-14-27-28(23(17(3)4)18(5)6)24(19(7)8)20(9)10/h16-20H,13-15H2,1-12H3
InChIKeyYQXWHTNLVOCYIG-UHFFFAOYSA-N
XLogP6.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
S-[2-[2-[[5-[[[3-(2,3-dimethyl-3-propanoylsulfanylbutan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2-methylpropanethioate
CID 91018708
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
CID 58533901
S-[1-[2-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropoxy]-2-methylpropan-2-yl] 2-iodopropanethioate
CID 163661949
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
N-[2,2-dimethylpropoxy-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 90129499
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate?
The IUPAC name of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate (CID 58533834) is S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate.
What is the SMILES notation for S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate?
The canonical SMILES for S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate is CC(C)C(=O)SC(C)(C)COCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate?
The InChIKey is YQXWHTNLVOCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N2O3PS/c1-16(2)21(25)29-22(11,12)15-26-13-14-27-28(23(17(3)4)18(5)6)24(19(7)8)20(9)10/h16-20H,13-15H2,1-12H3.
What are the key properties of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate?
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate has a molecular weight of 450.67 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate is sourced from PubChem (CID 58533834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).