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

C14H19F2NO2S — CID 139689619

IUPACpropan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)9(15)6-10(13)16/h6-8,12H,4-5,17H2,1-3H3
InChIKeyWACDRMMKYDQSAC-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.76
Rot. Bonds6

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

propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (PubChem CID 139689619) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
PubChem CID139689619
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Namepropan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)C
InChIInChI=1S/C14H19F2NO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)9(15)6-10(13)16/h6-8,12H,4-5,17H2,1-3H3
InChIKeyWACDRMMKYDQSAC-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The IUPAC name of propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate (CID 139689619) is propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The canonical SMILES for propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(N)c(F)cc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
The InChIKey is WACDRMMKYDQSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-4-5-12(14(18)19-8(2)3)20-13-7-11(17)9(15)6-10(13)16/h6-8,12H,4-5,17H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate?
propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate has a molecular weight of 303.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).