butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate

C15H21F2NO2S — CID 139690218

IUPACbutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)CC
InChIInChI=1S/C15H21F2NO2S/c1-4-6-13(15(19)20-9(3)5-2)21-14-8-12(18)10(16)7-11(14)17/h7-9,13H,4-6,18H2,1-3H3
InChIKeyVRDJNUPCKQAQFI-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.15
Rot. Bonds7

About butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate

butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (PubChem CID 139690218) 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)sulfanylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
PubChem CID139690218
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Namebutan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)CC
InChIInChI=1S/C15H21F2NO2S/c1-4-6-13(15(19)20-9(3)5-2)21-14-8-12(18)10(16)7-11(14)17/h7-9,13H,4-6,18H2,1-3H3
InChIKeyVRDJNUPCKQAQFI-UHFFFAOYSA-N
XLogP4.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.15
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
Pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073133
Cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073145
Ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
2-Fluoro-5-(2-methoxycarbonylethylthio)aniline
CID 68513968
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
2-Fluoro-5-(2-methoxy-carbonylethylthio)aniline
CID 86641275
3-(3-Amino-4-fluorophenyl)sulfanyl-2-methoxypropanal
CID 87480710
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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The IUPAC name of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (CID 139690218) is butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate.
What is the SMILES notation for butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The canonical SMILES for butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The InChIKey is VRDJNUPCKQAQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-4-6-13(15(19)20-9(3)5-2)21-14-8-12(18)10(16)7-11(14)17/h7-9,13H,4-6,18H2,1-3H3.
What are the key properties of butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate has a molecular weight of 317.40 g/mol, XLogP of 4.15, 7 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)sulfanylpentanoate is sourced from PubChem (CID 139690218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).