S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

C20H42NO4PS2 — CID 123220574

IUPACS-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCCSC(=O)C(C)(C)C)OCCSC(O)C(C)(C)C
InChIInChI=1S/C20H42NO4PS2/c1-15(2)21(16(3)4)26(24-11-13-27-17(22)19(5,6)7)25-12-14-28-18(23)20(8,9)10/h15-17,22H,11-14H2,1-10H3
InChIKeyZKFILUITCNHLRU-UHFFFAOYSA-N
MW455.67 g/mol
LogP5.77
Rot. Bonds12

About S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 123220574) has the molecular formula C20H42NO4PS2 and a molecular weight of 455.67 g/mol. Its IUPAC name is S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID123220574
Molecular FormulaC20H42NO4PS2
Molecular Weight455.67 g/mol
Exact Mass455.23
IUPAC NameS-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCCSC(=O)C(C)(C)C)OCCSC(O)C(C)(C)C
InChIInChI=1S/C20H42NO4PS2/c1-15(2)21(16(3)4)26(24-11-13-27-17(22)19(5,6)7)25-12-14-28-18(23)20(8,9)10/h15-17,22H,11-14H2,1-10H3
InChIKeyZKFILUITCNHLRU-UHFFFAOYSA-N
XLogP5.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
CID 91122279
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
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]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
tert-butyl 4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxybutanoate
CID 58842010
S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 58534095
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
N-bis(but-3-ynoxy)phosphanyl-N-propan-2-ylpropan-2-amine
CID 24984157
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705

Frequently Asked Questions

What is the IUPAC name of S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (CID 123220574) is S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)N(C(C)C)P(OCCSC(=O)C(C)(C)C)OCCSC(O)C(C)(C)C.
What is the InChIKey of S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is ZKFILUITCNHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO4PS2/c1-15(2)21(16(3)4)26(24-11-13-27-17(22)19(5,6)7)25-12-14-28-18(23)20(8,9)10/h15-17,22H,11-14H2,1-10H3.
What are the key properties of S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 455.67 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123220574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).