propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate

C12H11ClFNO3S — CID 22073064

IUPACpropan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate
SMILESCC(C)OC(=O)COc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C12H11ClFNO3S/c1-7(2)18-12(16)5-17-11-4-10(15-6-19)9(14)3-8(11)13/h3-4,7H,5H2,1-2H3
InChIKeyWNIVGLYWQSZMGC-UHFFFAOYSA-N
MW303.74 g/mol
LogP3.54
Rot. Bonds5

About propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate

propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate (PubChem CID 22073064) has the molecular formula C12H11ClFNO3S and a molecular weight of 303.74 g/mol. Its IUPAC name is propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate
PubChem CID22073064
Molecular FormulaC12H11ClFNO3S
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Namepropan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate
SMILESCC(C)OC(=O)COc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C12H11ClFNO3S/c1-7(2)18-12(16)5-17-11-4-10(15-6-19)9(14)3-8(11)13/h3-4,7H,5H2,1-2H3
InChIKeyWNIVGLYWQSZMGC-UHFFFAOYSA-N
XLogP3.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
(2-chloro-4-fluoro-5-isothiocyanatophenyl) cyclopentyl carbonate
CID 22073143
propan-2-yl 2-(3,4-difluorophenoxy)acetate
CID 60730764
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 98005192
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988895
propan-2-yl 2-(2,6-dichlorophenoxy)acetate
CID 60643376
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764675
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 18279733

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate?
The IUPAC name of propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate (CID 22073064) is propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate?
The canonical SMILES for propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate is CC(C)OC(=O)COc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate?
The InChIKey is WNIVGLYWQSZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3S/c1-7(2)18-12(16)5-17-11-4-10(15-6-19)9(14)3-8(11)13/h3-4,7H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate?
propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate has a molecular weight of 303.74 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-chloro-4-fluoro-5-isothiocyanatophenoxy)acetate is sourced from PubChem (CID 22073064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).