3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione

C12H13FN2O2S2 — CID 55039671

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(=S)[nH]c3c(F)cccc32)C1
InChIInChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)6-8-4-5-19(16,17)7-8/h1-3,8H,4-7H2,(H,14,18)
InChIKeyNJPAUQKKYMJEML-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.27
Rot. Bonds2

About 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione

3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 55039671) has the molecular formula C12H13FN2O2S2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
PubChem CID55039671
Molecular FormulaC12H13FN2O2S2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(=S)[nH]c3c(F)cccc32)C1
InChIInChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)6-8-4-5-19(16,17)7-8/h1-3,8H,4-7H2,(H,14,18)
InChIKeyNJPAUQKKYMJEML-UHFFFAOYSA-N
XLogP2.27
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.27
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-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione (CID 55039671) is 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione is O=S1(=O)CCC(Cn2c(=S)[nH]c3c(F)cccc32)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is NJPAUQKKYMJEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S2/c13-9-2-1-3-10-11(9)14-12(18)15(10)6-8-4-5-19(16,17)7-8/h1-3,8H,4-7H2,(H,14,18).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione?
3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 300.38 g/mol, XLogP of 2.27, 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-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 55039671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).