6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione

C13H14ClFN2S2 — CID 80612912

IUPAC6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H14ClFN2S2/c14-9-5-11-12(6-10(9)15)17(13(18)16-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyVXTKJRPPPJRSCG-UHFFFAOYSA-N
MW316.85 g/mol
LogP4.78
Rot. Bonds2

About 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 80612912) has the molecular formula C13H14ClFN2S2 and a molecular weight of 316.85 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID80612912
Molecular FormulaC13H14ClFN2S2
Molecular Weight316.85 g/mol
Exact Mass316.03
IUPAC Name6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H14ClFN2S2/c14-9-5-11-12(6-10(9)15)17(13(18)16-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyVXTKJRPPPJRSCG-UHFFFAOYSA-N
XLogP4.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione (CID 80612912) is 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CC1CCCCS1.
What is the InChIKey of 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is VXTKJRPPPJRSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S2/c14-9-5-11-12(6-10(9)15)17(13(18)16-11)7-8-3-1-2-4-19-8/h5-6,8H,1-4,7H2,(H,16,18).
What are the key properties of 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 316.85 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80612912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).