propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate

C11H13ClFNO2S — CID 22073159

IUPACpropyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-2-3-16-11(15)6-17-10-5-9(14)8(13)4-7(10)12/h4-5H,2-3,6,14H2,1H3
InChIKeyPEUVULYQGXGGSA-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.11
Rot. Bonds5

About propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate

propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 22073159) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namepropyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID22073159
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Namepropyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-2-3-16-11(15)6-17-10-5-9(14)8(13)4-7(10)12/h4-5H,2-3,6,14H2,1H3
InChIKeyPEUVULYQGXGGSA-UHFFFAOYSA-N
XLogP3.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-((4-amino-2-chlorophenyl)sulfanyl)propanoate
CID 43617662
Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
Methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate
CID 11300455
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 11833195
4-Chloro-2-fluoro-5-prop-2-enylsulfanylaniline
CID 13488954
2-(5-Acetamido-2-chloro-4-fluorophenyl)sulfanylacetic acid
CID 13563755
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
4-Chloro-2-fluoro-5-(2-methylpropylsulfanyl)aniline
CID 13711487
1-Chloro-5-fluoro-4-isocyanato-2-propan-2-ylsulfanylbenzene
CID 13711489
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
CID 14254335
Ethyl 2-(2-chloro-4-fluoro-5-hydrazinylphenyl)sulfanylacetate
CID 14461350
Cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 14601137

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The IUPAC name of propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (CID 22073159) is propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is CCCOC(=O)CSc1cc(N)c(F)cc1Cl.
What is the InChIKey of propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is PEUVULYQGXGGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-2-3-16-11(15)6-17-10-5-9(14)8(13)4-7(10)12/h4-5H,2-3,6,14H2,1H3.
What are the key properties of propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 277.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 22073159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).