2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C12H10ClFN2O2S — CID 113465116

IUPAC2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESC=C(Cl)Cn1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C12H10ClFN2O2S/c1-7(13)5-16-10-4-8(14)2-3-9(10)15-12(16)19-6-11(17)18/h2-4H,1,5-6H2,(H,17,18)
InChIKeyGONIWJNDXHHMNO-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.10
Rot. Bonds5

About 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 113465116) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID113465116
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Name2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESC=C(Cl)Cn1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C12H10ClFN2O2S/c1-7(13)5-16-10-4-8(14)2-3-9(10)15-12(16)19-6-11(17)18/h2-4H,1,5-6H2,(H,17,18)
InChIKeyGONIWJNDXHHMNO-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 113465116) is 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is C=C(Cl)Cn1c(SCC(=O)O)nc2ccc(F)cc21.
What is the InChIKey of 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GONIWJNDXHHMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-7(13)5-16-10-4-8(14)2-3-9(10)15-12(16)19-6-11(17)18/h2-4H,1,5-6H2,(H,17,18).
What are the key properties of 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 300.74 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 113465116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).