S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate

C23H49N2O3PS — CID 58533901

IUPACS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
SMILESCCC(=O)SC(C)(C)COCC(C)(C)OP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H49N2O3PS/c1-14-21(26)30-23(12,13)16-27-15-22(10,11)28-29(24(17(2)3)18(4)5)25(19(6)7)20(8)9/h17-20H,14-16H2,1-13H3
InChIKeyQZUSQLUXYAIKGL-UHFFFAOYSA-N
MW464.70 g/mol
LogP6.71
Rot. Bonds14

About S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate

S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate (PubChem CID 58533901) has the molecular formula C23H49N2O3PS and a molecular weight of 464.70 g/mol. Its IUPAC name is S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate.

Molecular Properties

Compound NameS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
PubChem CID58533901
Molecular FormulaC23H49N2O3PS
Molecular Weight464.70 g/mol
Exact Mass464.32
IUPAC NameS-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
SMILESCCC(=O)SC(C)(C)COCC(C)(C)OP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H49N2O3PS/c1-14-21(26)30-23(12,13)16-27-15-22(10,11)28-29(24(17(2)3)18(4)5)25(19(6)7)20(8)9/h17-20H,14-16H2,1-13H3
InChIKeyQZUSQLUXYAIKGL-UHFFFAOYSA-N
XLogP6.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834
S-[1-[2-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropoxy]-2-methylpropan-2-yl] 2-iodopropanethioate
CID 163661949
S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate
CID 58534074
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-[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-tert-butyl propanethioate
CID 10374582
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
N-[2,2-dimethylpropoxy-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 90129499
S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate
CID 163797126
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
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]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate?
The IUPAC name of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate (CID 58533901) is S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate.
What is the SMILES notation for S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate?
The canonical SMILES for S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate is CCC(=O)SC(C)(C)COCC(C)(C)OP(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]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate?
The InChIKey is QZUSQLUXYAIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N2O3PS/c1-14-21(26)30-23(12,13)16-27-15-22(10,11)28-29(24(17(2)3)18(4)5)25(19(6)7)20(8)9/h17-20H,14-16H2,1-13H3.
What are the key properties of S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate?
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate has a molecular weight of 464.70 g/mol, XLogP of 6.71, 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]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate is sourced from PubChem (CID 58533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).