2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid

C10H7ClFNO2S2 — CID 22073027

IUPAC2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(N=C=S)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C10H7ClFNO2S2/c1-5(10(14)15)17-9-3-8(13-4-16)7(12)2-6(9)11/h2-3,5H,1H3,(H,14,15)
InChIKeyXBZQLVXUYYUQNT-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.78
Rot. Bonds4

About 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid

2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid (PubChem CID 22073027) has the molecular formula C10H7ClFNO2S2 and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid
PubChem CID22073027
Molecular FormulaC10H7ClFNO2S2
Molecular Weight291.76 g/mol
Exact Mass290.96
IUPAC Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(N=C=S)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C10H7ClFNO2S2/c1-5(10(14)15)17-9-3-8(13-4-16)7(12)2-6(9)11/h2-3,5H,1H3,(H,14,15)
InChIKeyXBZQLVXUYYUQNT-UHFFFAOYSA-N
XLogP3.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid (CID 22073027) is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid is CC(Sc1cc(N=C=S)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid?
The InChIKey is XBZQLVXUYYUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2S2/c1-5(10(14)15)17-9-3-8(13-4-16)7(12)2-6(9)11/h2-3,5H,1H3,(H,14,15).
What are the key properties of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid?
2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid has a molecular weight of 291.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 22073027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).