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

C9H5ClFNO2S2 — CID 22073041

IUPAC2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C9H5ClFNO2S2/c10-5-1-6(11)7(12-4-15)2-8(5)16-3-9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyVODCNVSWYQFTSF-UHFFFAOYSA-N
MW277.73 g/mol
LogP3.39
Rot. Bonds4

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

2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid (PubChem CID 22073041) has the molecular formula C9H5ClFNO2S2 and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid
PubChem CID22073041
Molecular FormulaC9H5ClFNO2S2
Molecular Weight277.73 g/mol
Exact Mass276.94
IUPAC Name2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C9H5ClFNO2S2/c10-5-1-6(11)7(12-4-15)2-8(5)16-3-9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyVODCNVSWYQFTSF-UHFFFAOYSA-N
XLogP3.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.39
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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Related Compounds

Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 11833195
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
1-Chloro-5-fluoro-4-isocyanato-2-propan-2-ylsulfanylbenzene
CID 13711489
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
CID 14254335
1-Chloro-5-fluoro-4-isocyanato-2-prop-2-enylsulfanylbenzene
CID 14579061
1-Chloro-5-fluoro-4-isocyanato-2-prop-2-ynylsulfanylbenzene
CID 14580103
1-Chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene
CID 14580104
Cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 14601137
2-(2-Chloro-4-fluoro-5-isothiocyanatophenyl)sulfanyloxane
CID 14624887
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
CID 15136955

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid (CID 22073041) is 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid is O=C(O)CSc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid?
The InChIKey is VODCNVSWYQFTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2S2/c10-5-1-6(11)7(12-4-15)2-8(5)16-3-9(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid?
2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetic acid has a molecular weight of 277.73 g/mol, XLogP of 3.39, 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)sulfanylacetic acid is sourced from PubChem (CID 22073041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).