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

C17H23ClFNO2S — CID 139701714

IUPACO-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
SMILESCCCCCC(=O)Nc1cc(CC(=S)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO2S/c1-4-5-6-7-16(21)20-15-8-12(13(18)10-14(15)19)9-17(23)22-11(2)3/h8,10-11H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyIYXACOSSKZRRQC-UHFFFAOYSA-N
MW359.89 g/mol
LogP5.29
Rot. Bonds8

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

O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate (PubChem CID 139701714) has the molecular formula C17H23ClFNO2S and a molecular weight of 359.89 g/mol. Its IUPAC name is O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
PubChem CID139701714
Molecular FormulaC17H23ClFNO2S
Molecular Weight359.89 g/mol
Exact Mass359.11
IUPAC NameO-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
SMILESCCCCCC(=O)Nc1cc(CC(=S)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO2S/c1-4-5-6-7-16(21)20-15-8-12(13(18)10-14(15)19)9-17(23)22-11(2)3/h8,10-11H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyIYXACOSSKZRRQC-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.89
LogP ≤ 55.29
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-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
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
O-methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]ethanethioate
CID 139690212
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
CID 139689672
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
O-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701503
N-(4-chloro-2-fluorophenyl)dodecanamide
CID 4598315
N-(4-chloro-2-fluorophenyl)heptanamide
CID 4055752
O-tert-butyl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]ethanethioate
CID 139701581
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate?
The IUPAC name of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate (CID 139701714) is O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate.
What is the SMILES notation for O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate?
The canonical SMILES for O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate is CCCCCC(=O)Nc1cc(CC(=S)OC(C)C)c(Cl)cc1F.
What is the InChIKey of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate?
The InChIKey is IYXACOSSKZRRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO2S/c1-4-5-6-7-16(21)20-15-8-12(13(18)10-14(15)19)9-17(23)22-11(2)3/h8,10-11H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate?
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate has a molecular weight of 359.89 g/mol, XLogP of 5.29, 8 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-(hexanoylamino)phenyl]ethanethioate is sourced from PubChem (CID 139701714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).