S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate

C23H49N2O2PS2 — CID 58534074

IUPACS-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate
SMILESCCC(=O)SCC(C)(C)OC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H49N2O2PS2/c1-14-21(26)29-15-22(10,11)27-23(12,13)16-30-28(24(17(2)3)18(4)5)25(19(6)7)20(8)9/h17-20H,14-16H2,1-13H3
InChIKeyDKRXNPMBLAMGNT-UHFFFAOYSA-N
MW480.77 g/mol
LogP7.43
Rot. Bonds14

About S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate

S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate (PubChem CID 58534074) has the molecular formula C23H49N2O2PS2 and a molecular weight of 480.77 g/mol. Its IUPAC name is S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate.

Molecular Properties

Compound NameS-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate
PubChem CID58534074
Molecular FormulaC23H49N2O2PS2
Molecular Weight480.77 g/mol
Exact Mass480.30
IUPAC NameS-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate
SMILESCCC(=O)SCC(C)(C)OC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H49N2O2PS2/c1-14-21(26)29-15-22(10,11)27-23(12,13)16-30-28(24(17(2)3)18(4)5)25(19(6)7)20(8)9/h17-20H,14-16H2,1-13H3
InChIKeyDKRXNPMBLAMGNT-UHFFFAOYSA-N
XLogP7.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 57.43
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-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate
CID 163797126
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
CID 58533901
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-[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]phosphanylsulfanyl-2-methylpropoxy]-2-methylpropan-2-yl] 2-iodopropanethioate
CID 163661949
N-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl-[(2-methylpropan-2-yl)oxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 155228166
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
S-tert-butyl propanethioate
CID 10374582
N-[chloro(ethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 14867282
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
1-chloroethyl N-ethyl-N-propan-2-ylcarbamate
CID 86696296

Frequently Asked Questions

What is the IUPAC name of S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate?
The IUPAC name of S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate (CID 58534074) is S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate.
What is the SMILES notation for S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate?
The canonical SMILES for S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate is CCC(=O)SCC(C)(C)OC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate?
The InChIKey is DKRXNPMBLAMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49N2O2PS2/c1-14-21(26)29-15-22(10,11)27-23(12,13)16-30-28(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-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate?
S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate has a molecular weight of 480.77 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropyl] propanethioate is sourced from PubChem (CID 58534074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).