6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid

C8H5FN2O2S — CID 130164627

IUPAC6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=S)[nH]c2cc1F
InChIInChI=1S/C8H5FN2O2S/c9-4-2-6-5(10-8(14)11-6)1-3(4)7(12)13/h1-2H,(H,12,13)(H2,10,11,14)
InChIKeyTZDXFJPVNVJGMN-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.06
Rot. Bonds1

About 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid

6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 130164627) has the molecular formula C8H5FN2O2S and a molecular weight of 212.20 g/mol. Its IUPAC name is 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID130164627
Molecular FormulaC8H5FN2O2S
Molecular Weight212.20 g/mol
Exact Mass212.01
IUPAC Name6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=S)[nH]c2cc1F
InChIInChI=1S/C8H5FN2O2S/c9-4-2-6-5(10-8(14)11-6)1-3(4)7(12)13/h1-2H,(H,12,13)(H2,10,11,14)
InChIKeyTZDXFJPVNVJGMN-UHFFFAOYSA-N
XLogP2.06
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 703333
6-fluoro-2-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxylic acid
CID 113398057
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653970
2,4-difluoro-5-nitrosobenzoic acid
CID 126624391
2,4-difluoro-5-formylbenzoic acid
CID 53405251
4,5-difluoro-2-iodobenzoic acid
CID 14997472
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
6-fluoro-2-pyrazin-2-yl-1H-benzimidazole-5-carboxylic acid
CID 113398072
5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824051

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 130164627) is 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]c(=S)[nH]c2cc1F.
What is the InChIKey of 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is TZDXFJPVNVJGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2S/c9-4-2-6-5(10-8(14)11-6)1-3(4)7(12)13/h1-2H,(H,12,13)(H2,10,11,14).
What are the key properties of 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 130164627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).