2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid

C12H12BrFN2O2S — CID 114267011

IUPAC2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)ccc2n1CCCF
InChIInChI=1S/C12H12BrFN2O2S/c13-8-2-3-10-9(6-8)15-12(19-7-11(17)18)16(10)5-1-4-14/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyHOYCKTWASZZABR-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.34
Rot. Bonds6

About 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 114267011) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID114267011
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC Name2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)ccc2n1CCCF
InChIInChI=1S/C12H12BrFN2O2S/c13-8-2-3-10-9(6-8)15-12(19-7-11(17)18)16(10)5-1-4-14/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyHOYCKTWASZZABR-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431568
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 114267011) is 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Br)ccc2n1CCCF.
What is the InChIKey of 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is HOYCKTWASZZABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c13-8-2-3-10-9(6-8)15-12(19-7-11(17)18)16(10)5-1-4-14/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 347.21 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114267011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).