O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate

C15H19ClFNO2S — CID 139689738

IUPACO-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C15H19ClFNO2S/c1-8(2)15(19)18-13-5-10(11(16)7-12(13)17)6-14(21)20-9(3)4/h5,7-9H,6H2,1-4H3,(H,18,19)
InChIKeyQHYPNKUVSVBYDF-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.37
Rot. Bonds5

About O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate

O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate (PubChem CID 139689738) has the molecular formula C15H19ClFNO2S and a molecular weight of 331.84 g/mol. Its IUPAC name is O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
PubChem CID139689738
Molecular FormulaC15H19ClFNO2S
Molecular Weight331.84 g/mol
Exact Mass331.08
IUPAC NameO-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1Cl
InChIInChI=1S/C15H19ClFNO2S/c1-8(2)15(19)18-13-5-10(11(16)7-12(13)17)6-14(21)20-9(3)4/h5,7-9H,6H2,1-4H3,(H,18,19)
InChIKeyQHYPNKUVSVBYDF-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.37
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-propan-2-yl 2-[2-chloro-5-(2,3-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701655
O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689672
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
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The IUPAC name of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate (CID 139689738) is O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate.
What is the SMILES notation for O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The canonical SMILES for O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate is CC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1Cl.
What is the InChIKey of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The InChIKey is QHYPNKUVSVBYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2S/c1-8(2)15(19)18-13-5-10(11(16)7-12(13)17)6-14(21)20-9(3)4/h5,7-9H,6H2,1-4H3,(H,18,19).
What are the key properties of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate has a molecular weight of 331.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate is sourced from PubChem (CID 139689738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).