[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid

C20H38FNO8S — CID 166733343

IUPAC[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid
SMILESCC(C)(C=O)CCOCCOCCOCCOCCOCCOCC(F)CNC(=O)S
InChIInChI=1S/C20H38FNO8S/c1-20(2,17-23)3-4-25-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-16-18(21)15-22-19(24)31/h17-18H,3-16H2,1-2H3,(H2,22,24,31)
InChIKeyILIKHIYDWJMMCZ-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.68
Rot. Bonds23

About [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid

[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid (PubChem CID 166733343) has the molecular formula C20H38FNO8S and a molecular weight of 471.59 g/mol. Its IUPAC name is [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid
PubChem CID166733343
Molecular FormulaC20H38FNO8S
Molecular Weight471.59 g/mol
Exact Mass471.23
IUPAC Name[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid
SMILESCC(C)(C=O)CCOCCOCCOCCOCCOCCOCC(F)CNC(=O)S
InChIInChI=1S/C20H38FNO8S/c1-20(2,17-23)3-4-25-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-16-18(21)15-22-19(24)31/h17-18H,3-16H2,1-2H3,(H2,22,24,31)
InChIKeyILIKHIYDWJMMCZ-UHFFFAOYSA-N
XLogP1.68
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-3-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2,2-dimethylpropanamide
CID 166800549
N-[2-[2-[2-fluoro-3-(2-methylpropanoylamino)propoxy]ethoxy]ethyl]-2-methylpropanamide
CID 170442191
N-[3-[2-[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]-2-methylpropanamide
CID 147243604
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride
CID 155455184
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]formamide
CID 155751945
ethane;N-[3-[2-[2-[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]acetamide;molecular hydrogen
CID 164556898
N-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]propyl]acetamide
CID 142616700
ethane;N-[2-fluoro-3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide
CID 153390518
N-[2-fluoro-3-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide
CID 138727026
2-fluoro-3-[2-[2-(2-fluoro-3-hydroxypropoxy)ethoxy]ethoxy]propan-1-ol
CID 15534066
2-[2-[2-[2-fluoro-3-(2-methylpropanoylamino)propoxy]ethoxy]ethoxy]propylazanide;yttrium
CID 155706815
N-[2-fluoro-3-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide;yttrium
CID 155739438

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The IUPAC name of [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid (CID 166733343) is [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid.
What is the SMILES notation for [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The canonical SMILES for [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid is CC(C)(C=O)CCOCCOCCOCCOCCOCCOCC(F)CNC(=O)S.
What is the InChIKey of [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The InChIKey is ILIKHIYDWJMMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38FNO8S/c1-20(2,17-23)3-4-25-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-16-18(21)15-22-19(24)31/h17-18H,3-16H2,1-2H3,(H2,22,24,31).
What are the key properties of [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid?
[3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid has a molecular weight of 471.59 g/mol, XLogP of 1.68, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[2-[2-[2-(3,3-dimethyl-4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]carbamothioic S-acid is sourced from PubChem (CID 166733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).