S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate

C21H42N3O7PS3 — CID 141213643

IUPACS-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCNOP(=O)(ONCCSC(=O)C(C)(C)C)ONCCSC(=O)C(C)(C)C
InChIInChI=1S/C21H42N3O7PS3/c1-19(2,3)16(25)33-13-10-22-29-32(28,30-23-11-14-34-17(26)20(4,5)6)31-24-12-15-35-18(27)21(7,8)9/h22-24H,10-15H2,1-9H3
InChIKeyUSCIOJHKDOTKCW-UHFFFAOYSA-N
MW575.76 g/mol
LogP4.58
Rot. Bonds15

About S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate

S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate (PubChem CID 141213643) has the molecular formula C21H42N3O7PS3 and a molecular weight of 575.76 g/mol. Its IUPAC name is S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
PubChem CID141213643
Molecular FormulaC21H42N3O7PS3
Molecular Weight575.76 g/mol
Exact Mass575.19
IUPAC NameS-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCNOP(=O)(ONCCSC(=O)C(C)(C)C)ONCCSC(=O)C(C)(C)C
InChIInChI=1S/C21H42N3O7PS3/c1-19(2,3)16(25)33-13-10-22-29-32(28,30-23-11-14-34-17(26)20(4,5)6)31-24-12-15-35-18(27)21(7,8)9/h22-24H,10-15H2,1-9H3
InChIKeyUSCIOJHKDOTKCW-UHFFFAOYSA-N
XLogP4.58
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate
CID 134571222
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
CID 174830143
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606300
7-[(2-methylpropan-2-yl)oxyamino]heptanoic acid
CID 87955978
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
CID 144967678

Frequently Asked Questions

What is the IUPAC name of S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate (CID 141213643) is S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCNOP(=O)(ONCCSC(=O)C(C)(C)C)ONCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is USCIOJHKDOTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N3O7PS3/c1-19(2,3)16(25)33-13-10-22-29-32(28,30-23-11-14-34-17(26)20(4,5)6)31-24-12-15-35-18(27)21(7,8)9/h22-24H,10-15H2,1-9H3.
What are the key properties of S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate?
S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 575.76 g/mol, XLogP of 4.58, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 141213643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).