S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate

C20H43N2O3PS — CID 45377371

IUPACS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O3PS/c1-15(2)21(16(3)4)26(22(17(5)6)18(7)8)25-14-24-12-13-27-19(23)20(9,10)11/h15-18H,12-14H2,1-11H3
InChIKeyZCMDATVFBMLWPU-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.75
Rot. Bonds12

About S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 45377371) has the molecular formula C20H43N2O3PS and a molecular weight of 422.62 g/mol. Its IUPAC name is S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
PubChem CID45377371
Molecular FormulaC20H43N2O3PS
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC NameS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O3PS/c1-15(2)21(16(3)4)26(22(17(5)6)18(7)8)25-14-24-12-13-27-19(23)20(9,10)11/h15-18H,12-14H2,1-11H3
InChIKeyZCMDATVFBMLWPU-UHFFFAOYSA-N
XLogP5.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
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
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
CID 91122279
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 123220574
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370

Frequently Asked Questions

What is the IUPAC name of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate (CID 45377371) is S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate is CC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is ZCMDATVFBMLWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N2O3PS/c1-15(2)21(16(3)4)26(22(17(5)6)18(7)8)25-14-24-12-13-27-19(23)20(9,10)11/h15-18H,12-14H2,1-11H3.
What are the key properties of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate?
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 422.62 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 45377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).