3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

C12H12F2N2O2S2 — CID 81040122

IUPAC3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N2O2S2/c13-8-3-4-9-11(10(8)14)16(12(19)15-9)6-7-2-1-5-20(7,17)18/h3-4,7H,1-2,5-6H2,(H,15,19)
InChIKeyISMWZGWUYOWDNQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.55
Rot. Bonds2

About 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 81040122) has the molecular formula C12H12F2N2O2S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID81040122
Molecular FormulaC12H12F2N2O2S2
Molecular Weight318.37 g/mol
Exact Mass318.03
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N2O2S2/c13-8-3-4-9-11(10(8)14)16(12(19)15-9)6-7-2-1-5-20(7,17)18/h3-4,7H,1-2,5-6H2,(H,15,19)
InChIKeyISMWZGWUYOWDNQ-UHFFFAOYSA-N
XLogP2.55
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (CID 81040122) is 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is O=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is ISMWZGWUYOWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S2/c13-8-3-4-9-11(10(8)14)16(12(19)15-9)6-7-2-1-5-20(7,17)18/h3-4,7H,1-2,5-6H2,(H,15,19).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 318.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 81040122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).