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

C23H48IN2O2PS2 — CID 163797126

IUPACS-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate
SMILESCC(I)C(=O)SC(C)(C)COC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H48IN2O2PS2/c1-16(2)25(17(3)4)29(26(18(5)6)19(7)8)30-15-22(10,11)28-14-23(12,13)31-21(27)20(9)24/h16-20H,14-15H2,1-13H3
InChIKeyNBTRMVWZEUMWBM-UHFFFAOYSA-N
MW606.66 g/mol
LogP7.84
Rot. Bonds14

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

S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate (PubChem CID 163797126) has the molecular formula C23H48IN2O2PS2 and a molecular weight of 606.66 g/mol. Its IUPAC name is S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate.

Molecular Properties

Compound NameS-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate
PubChem CID163797126
Molecular FormulaC23H48IN2O2PS2
Molecular Weight606.66 g/mol
Exact Mass606.19
IUPAC NameS-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate
SMILESCC(I)C(=O)SC(C)(C)COC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H48IN2O2PS2/c1-16(2)25(17(3)4)29(26(18(5)6)19(7)8)30-15-22(10,11)28-14-23(12,13)31-21(27)20(9)24/h16-20H,14-15H2,1-13H3
InChIKeyNBTRMVWZEUMWBM-UHFFFAOYSA-N
XLogP7.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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]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-[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]phosphanyloxy-2-methylpropoxy]-2-methylpropan-2-yl] propanethioate
CID 58533901
N-[2,2-dimethylpropoxy-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 90129499
2-methyl-1-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-2-methylsulfanylpropane
CID 90296559
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
N-[[di(propan-2-yl)amino]-iodophosphanyl]-N-propan-2-ylpropan-2-amine
CID 14296264
(3S)-2-(2,2-dimethylpropoxy)-2,3,4,4-tetramethylpentane
CID 169306113
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
2-(2,3,4,4-tetramethylpentan-2-yloxy)ethanol
CID 142712531

Frequently Asked Questions

What is the IUPAC name of S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate?
The IUPAC name of S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate (CID 163797126) is S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate.
What is the SMILES notation for S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate?
The canonical SMILES for S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate is CC(I)C(=O)SC(C)(C)COC(C)(C)CSP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate?
The InChIKey is NBTRMVWZEUMWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48IN2O2PS2/c1-16(2)25(17(3)4)29(26(18(5)6)19(7)8)30-15-22(10,11)28-14-23(12,13)31-21(27)20(9)24/h16-20H,14-15H2,1-13H3.
What are the key properties of S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate?
S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate has a molecular weight of 606.66 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[1-bis[di(propan-2-yl)amino]phosphanylsulfanyl-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl] 2-iodopropanethioate is sourced from PubChem (CID 163797126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).