methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C12H14FNO3S — CID 7157547

IUPACmethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyDFXLRIUPWRFMAJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7157547) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7157547
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Namemethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyDFXLRIUPWRFMAJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 7157547) is methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is DFXLRIUPWRFMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 271.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).