O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate

C15H19F2NO2S — CID 139689672

IUPACO-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C15H19F2NO2S/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)
InChIKeySMVQVAZWVVQWDY-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.85
Rot. Bonds5

About O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate

O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate (PubChem CID 139689672) has the molecular formula C15H19F2NO2S and a molecular weight of 315.39 g/mol. Its IUPAC name is O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
PubChem CID139689672
Molecular FormulaC15H19F2NO2S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameO-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate
SMILESCC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C15H19F2NO2S/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)
InChIKeySMVQVAZWVVQWDY-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.85
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-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-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]ethanethioate
CID 139701714
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
CID 62815576
O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
CID 139689956
O-ethyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]ethanethioate
CID 139701546
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The IUPAC name of O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate (CID 139689672) is O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate.
What is the SMILES notation for O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The canonical SMILES for O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate is CC(C)OC(=S)Cc1cc(NC(=O)C(C)C)c(F)cc1F.
What is the InChIKey of O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
The InChIKey is SMVQVAZWVVQWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/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-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate?
O-propan-2-yl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate has a molecular weight of 315.39 g/mol, XLogP of 3.85, 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-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]ethanethioate is sourced from PubChem (CID 139689672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).