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

C18H25ClFNO2S — CID 139701503

IUPACO-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCCCOC(=S)Cc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO2S/c1-5-7-8-23-16(24)10-12-9-15(14(20)11-13(12)19)21-17(22)18(3,4)6-2/h9,11H,5-8,10H2,1-4H3,(H,21,22)
InChIKeyDHKILYPULGECGJ-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.54
Rot. Bonds8

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

O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (PubChem CID 139701503) has the molecular formula C18H25ClFNO2S and a molecular weight of 373.92 g/mol. Its IUPAC name is O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.

Molecular Properties

Compound NameO-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
PubChem CID139701503
Molecular FormulaC18H25ClFNO2S
Molecular Weight373.92 g/mol
Exact Mass373.13
IUPAC NameO-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
SMILESCCCCOC(=S)Cc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl
InChIInChI=1S/C18H25ClFNO2S/c1-5-7-8-23-16(24)10-12-9-15(14(20)11-13(12)19)21-17(22)18(3,4)6-2/h9,11H,5-8,10H2,1-4H3,(H,21,22)
InChIKeyDHKILYPULGECGJ-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
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
butyl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701306
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-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
N-(2-amino-4-fluorophenyl)-2,2-dimethylbutanamide
CID 28691399

Frequently Asked Questions

What is the IUPAC name of O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The IUPAC name of O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate (CID 139701503) is O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate.
What is the SMILES notation for O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The canonical SMILES for O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is CCCCOC(=S)Cc1cc(NC(=O)C(C)(C)CC)c(F)cc1Cl.
What is the InChIKey of O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
The InChIKey is DHKILYPULGECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO2S/c1-5-7-8-23-16(24)10-12-9-15(14(20)11-13(12)19)21-17(22)18(3,4)6-2/h9,11H,5-8,10H2,1-4H3,(H,21,22).
What are the key properties of O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate?
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate has a molecular weight of 373.92 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate is sourced from PubChem (CID 139701503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).