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

C12H15ClFNO2S — CID 139689898

IUPACmethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C12H15ClFNO2S/c1-6(2)11(12(16)17-3)18-10-5-9(15)8(14)4-7(10)13/h4-6,11H,15H2,1-3H3
InChIKeyCTBVLTFHQNPHPI-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.35
Rot. Bonds4

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

methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689898) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.78 g/mol. Its IUPAC name is methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689898
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.78 g/mol
Exact Mass291.05
IUPAC Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C12H15ClFNO2S/c1-6(2)11(12(16)17-3)18-10-5-9(15)8(14)4-7(10)13/h4-6,11H,15H2,1-3H3
InChIKeyCTBVLTFHQNPHPI-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.35
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 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689803
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689309
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689898) is methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is COC(=O)C(Sc1cc(N)c(F)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is CTBVLTFHQNPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-6(2)11(12(16)17-3)18-10-5-9(15)8(14)4-7(10)13/h4-6,11H,15H2,1-3H3.
What are the key properties of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate?
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 291.78 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).