5-(difluoromethoxy)-1H-benzimidazole-4-thiol

C8H6F2N2OS — CID 131169605

IUPAC5-(difluoromethoxy)-1H-benzimidazole-4-thiol
SMILESFC(F)Oc1ccc2[nH]cnc2c1S
InChIInChI=1S/C8H6F2N2OS/c9-8(10)13-5-2-1-4-6(7(5)14)12-3-11-4/h1-3,8,14H,(H,11,12)
InChIKeyYNOUBSXEJICGAJ-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.45
Rot. Bonds2

About 5-(difluoromethoxy)-1H-benzimidazole-4-thiol

5-(difluoromethoxy)-1H-benzimidazole-4-thiol (PubChem CID 131169605) has the molecular formula C8H6F2N2OS and a molecular weight of 216.21 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1H-benzimidazole-4-thiol.

Molecular Properties

Compound Name5-(difluoromethoxy)-1H-benzimidazole-4-thiol
PubChem CID131169605
Molecular FormulaC8H6F2N2OS
Molecular Weight216.21 g/mol
Exact Mass216.02
IUPAC Name5-(difluoromethoxy)-1H-benzimidazole-4-thiol
SMILESFC(F)Oc1ccc2[nH]cnc2c1S
InChIInChI=1S/C8H6F2N2OS/c9-8(10)13-5-2-1-4-6(7(5)14)12-3-11-4/h1-3,8,14H,(H,11,12)
InChIKeyYNOUBSXEJICGAJ-UHFFFAOYSA-N
XLogP2.45
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(difluoromethoxy)-1H-benzimidazole
CID 131117109
4-(difluoromethoxy)-5-iodo-1H-benzimidazole
CID 131094172
5-bromo-1H-benzimidazole-4-thiol
CID 131028849
7-(difluoromethoxy)-1H-benzimidazol-4-ol
CID 130827709
4-(difluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131502091
7-(difluoromethoxy)-1H-benzimidazole-4-carbaldehyde
CID 131545387
7-(difluoromethoxy)-3H-benzimidazole-5-carbaldehyde
CID 131435625
4,5-dimethoxy-1H-benzimidazole
CID 54423692
2-[2-(difluoromethoxy)phenyl]-4H-imidazo[4,5-c]pyrazole
CID 135621757
4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole
CID 131092157
(5-sulfanyl-1H-benzimidazol-4-yl)methanol
CID 130981798
1H-benzimidazol-4-ol;hydrobromide
CID 23367367

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1H-benzimidazole-4-thiol?
The IUPAC name of 5-(difluoromethoxy)-1H-benzimidazole-4-thiol (CID 131169605) is 5-(difluoromethoxy)-1H-benzimidazole-4-thiol.
What is the SMILES notation for 5-(difluoromethoxy)-1H-benzimidazole-4-thiol?
The canonical SMILES for 5-(difluoromethoxy)-1H-benzimidazole-4-thiol is FC(F)Oc1ccc2[nH]cnc2c1S.
What is the InChIKey of 5-(difluoromethoxy)-1H-benzimidazole-4-thiol?
The InChIKey is YNOUBSXEJICGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2OS/c9-8(10)13-5-2-1-4-6(7(5)14)12-3-11-4/h1-3,8,14H,(H,11,12).
What are the key properties of 5-(difluoromethoxy)-1H-benzimidazole-4-thiol?
5-(difluoromethoxy)-1H-benzimidazole-4-thiol has a molecular weight of 216.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1H-benzimidazole-4-thiol is sourced from PubChem (CID 131169605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).