(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid

C12H11F2NO3S — CID 104830856

IUPAC(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H11F2NO3S/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-6,12H,1H3,(H,15,16)(H,17,18)/b10-6+
InChIKeyHEISYSIMOWETOK-UXBLZVDNSA-N
MW287.29 g/mol
LogP2.56
Rot. Bonds5

About (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid (PubChem CID 104830856) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
PubChem CID104830856
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(SC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H11F2NO3S/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-6,12H,1H3,(H,15,16)(H,17,18)/b10-6+
InChIKeyHEISYSIMOWETOK-UXBLZVDNSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
2-acetamido-3-selenophen-3-ylprop-2-enoic acid
CID 4071106
2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 135238889
2-acetamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 69197152
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid (CID 104830856) is (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(SC(F)F)cc1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The InChIKey is HEISYSIMOWETOK-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-6,12H,1H3,(H,15,16)(H,17,18)/b10-6+.
What are the key properties of (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid has a molecular weight of 287.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104830856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).