butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate

C15H21ClFNO2S — CID 139689453

IUPACbutan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C15H21ClFNO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)11(17)6-10(13)16/h6-9,14H,5,18H2,1-4H3
InChIKeyJNCUEJRWMZTKNI-UHFFFAOYSA-N
MW333.86 g/mol
LogP4.52
Rot. Bonds6

About butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate

butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689453) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689453
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Namebutan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C15H21ClFNO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)11(17)6-10(13)16/h6-9,14H,5,18H2,1-4H3
InChIKeyJNCUEJRWMZTKNI-UHFFFAOYSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.52
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

Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
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
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
CID 15136955
Propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 19047152
2-(5-Amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid
CID 19800622
1-(5-Amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 19800624
1-(5-Amino-2-chloro-4-fluorophenylthio)-cyclopropanecarboxylic acid
CID 19800626
Ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804312

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689453) is butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is CCC(C)OC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C.
What is the InChIKey of butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is JNCUEJRWMZTKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)11(17)6-10(13)16/h6-9,14H,5,18H2,1-4H3.
What are the key properties of butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 333.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).