propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate

C14H15ClF2O3S — CID 139689323

IUPACpropan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(C(=O)Cl)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C14H15ClF2O3S/c1-4-11(14(19)20-7(2)3)21-12-5-8(13(15)18)9(16)6-10(12)17/h5-7,11H,4H2,1-3H3
InChIKeyKZWKZRSJDCYBGF-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.17
Rot. Bonds6

About propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate

propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate (PubChem CID 139689323) has the molecular formula C14H15ClF2O3S and a molecular weight of 336.79 g/mol. Its IUPAC name is propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
PubChem CID139689323
Molecular FormulaC14H15ClF2O3S
Molecular Weight336.79 g/mol
Exact Mass336.04
IUPAC Namepropan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(C(=O)Cl)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C14H15ClF2O3S/c1-4-11(14(19)20-7(2)3)21-12-5-8(13(15)18)9(16)6-10(12)17/h5-7,11H,4H2,1-3H3
InChIKeyKZWKZRSJDCYBGF-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate (CID 139689323) is propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate is CCC(Sc1cc(C(=O)Cl)c(F)cc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate?
The InChIKey is KZWKZRSJDCYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O3S/c1-4-11(14(19)20-7(2)3)21-12-5-8(13(15)18)9(16)6-10(12)17/h5-7,11H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate?
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate has a molecular weight of 336.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).