butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C15H21F2NO2S — CID 139689470

IUPACbutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C15H21F2NO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)10(16)6-11(13)17/h6-9,14H,5,18H2,1-4H3
InChIKeyYOLWKQUVCLCUEA-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.01
Rot. Bonds6

About butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689470) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689470
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Namebutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCC(C)OC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C15H21F2NO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)10(16)6-11(13)17/h6-9,14H,5,18H2,1-4H3
InChIKeyYOLWKQUVCLCUEA-UHFFFAOYSA-N
XLogP4.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.01
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-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
2-Fluoro-5-(2-methoxycarbonylethylthio)aniline
CID 68513968
Ethyl 3-(3-amino-2,6-difluorophenyl)sulfanylpropanoate
CID 135248787
Ethyl 3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]sulfanylpropanoate
CID 135248880
Ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate
CID 135248881
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Butan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689453
Tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
CID 139689457
Tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689461

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689470) is butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CCC(C)OC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C.
What is the InChIKey of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is YOLWKQUVCLCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-5-9(4)20-15(19)14(8(2)3)21-13-7-12(18)10(16)6-11(13)17/h6-9,14H,5,18H2,1-4H3.
What are the key properties of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 317.40 g/mol, XLogP of 4.01, 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-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).