O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate

C18H25ClFNO2S — CID 139701581

IUPACO-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCC(C)(C)C(=O)Nc1cc(CC(=S)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO2S/c1-7-18(5,6)16(22)21-14-8-11(12(19)10-13(14)20)9-15(24)23-17(2,3)4/h8,10H,7,9H2,1-6H3,(H,21,22)
InChIKeyBEDLFPGBIWMEHX-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.54
Rot. Bonds5

About O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate

O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (PubChem CID 139701581) has the molecular formula C18H25ClFNO2S and a molecular weight of 373.92 g/mol. Its IUPAC name is O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.

Molecular Properties

Compound NameO-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
PubChem CID139701581
Molecular FormulaC18H25ClFNO2S
Molecular Weight373.92 g/mol
Exact Mass373.13
IUPAC NameO-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCC(C)(C)C(=O)Nc1cc(CC(=S)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C18H25ClFNO2S/c1-7-18(5,6)16(22)21-14-8-11(12(19)10-13(14)20)9-15(24)23-17(2,3)4/h8,10H,7,9H2,1-6H3,(H,21,22)
InChIKeyBEDLFPGBIWMEHX-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689738
O-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
CID 139701714
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The IUPAC name of O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (CID 139701581) is O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.
What is the SMILES notation for O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The canonical SMILES for O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is CCC(C)(C)C(=O)Nc1cc(CC(=S)OC(C)(C)C)c(Cl)cc1F.
What is the InChIKey of O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The InChIKey is BEDLFPGBIWMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO2S/c1-7-18(5,6)16(22)21-14-8-11(12(19)10-13(14)20)9-15(24)23-17(2,3)4/h8,10H,7,9H2,1-6H3,(H,21,22).
What are the key properties of O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate has a molecular weight of 373.92 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is sourced from PubChem (CID 139701581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).