4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole

C13H15FN2S — CID 83135923

IUPAC4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole
SMILESFc1cccc2[nH]c(CC3CCSCC3)nc12
InChIInChI=1S/C13H15FN2S/c14-10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyABHTZACQWQZDBF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.39
Rot. Bonds2

About 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole

4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole (PubChem CID 83135923) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole
PubChem CID83135923
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole
SMILESFc1cccc2[nH]c(CC3CCSCC3)nc12
InChIInChI=1S/C13H15FN2S/c14-10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyABHTZACQWQZDBF-UHFFFAOYSA-N
XLogP3.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The IUPAC name of 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole (CID 83135923) is 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole is Fc1cccc2[nH]c(CC3CCSCC3)nc12.
What is the InChIKey of 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The InChIKey is ABHTZACQWQZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c14-10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16).
What are the key properties of 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole?
4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole has a molecular weight of 250.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 83135923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).