(5-fluoro-1H-benzimidazol-4-yl)methanethiol

C8H7FN2S — CID 91228711

IUPAC(5-fluoro-1H-benzimidazol-4-yl)methanethiol
SMILESFc1ccc2[nH]cnc2c1CS
InChIInChI=1S/C8H7FN2S/c9-6-1-2-7-8(5(6)3-12)11-4-10-7/h1-2,4,12H,3H2,(H,10,11)
InChIKeyAMTHDYSLZKDBJP-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.13
Rot. Bonds1

About (5-fluoro-1H-benzimidazol-4-yl)methanethiol

(5-fluoro-1H-benzimidazol-4-yl)methanethiol (PubChem CID 91228711) has the molecular formula C8H7FN2S and a molecular weight of 182.22 g/mol. Its IUPAC name is (5-fluoro-1H-benzimidazol-4-yl)methanethiol.

Molecular Properties

Compound Name(5-fluoro-1H-benzimidazol-4-yl)methanethiol
PubChem CID91228711
Molecular FormulaC8H7FN2S
Molecular Weight182.22 g/mol
Exact Mass182.03
IUPAC Name(5-fluoro-1H-benzimidazol-4-yl)methanethiol
SMILESFc1ccc2[nH]cnc2c1CS
InChIInChI=1S/C8H7FN2S/c9-6-1-2-7-8(5(6)3-12)11-4-10-7/h1-2,4,12H,3H2,(H,10,11)
InChIKeyAMTHDYSLZKDBJP-UHFFFAOYSA-N
XLogP2.13
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1H-benzimidazol-4-yl)methanethiol?
The IUPAC name of (5-fluoro-1H-benzimidazol-4-yl)methanethiol (CID 91228711) is (5-fluoro-1H-benzimidazol-4-yl)methanethiol.
What is the SMILES notation for (5-fluoro-1H-benzimidazol-4-yl)methanethiol?
The canonical SMILES for (5-fluoro-1H-benzimidazol-4-yl)methanethiol is Fc1ccc2[nH]cnc2c1CS.
What is the InChIKey of (5-fluoro-1H-benzimidazol-4-yl)methanethiol?
The InChIKey is AMTHDYSLZKDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2S/c9-6-1-2-7-8(5(6)3-12)11-4-10-7/h1-2,4,12H,3H2,(H,10,11).
What are the key properties of (5-fluoro-1H-benzimidazol-4-yl)methanethiol?
(5-fluoro-1H-benzimidazol-4-yl)methanethiol has a molecular weight of 182.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1H-benzimidazol-4-yl)methanethiol is sourced from PubChem (CID 91228711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).