2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole

C13H12N2O2S — CID 67700268

IUPAC2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
SMILESCc1cocc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N2O2S/c1-9-6-17-7-10(9)8-18(16)13-14-11-4-2-3-5-12(11)15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyYKZGTHDCLFDZRT-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.77
Rot. Bonds3

About 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole

2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole (PubChem CID 67700268) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
PubChem CID67700268
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
SMILESCc1cocc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H12N2O2S/c1-9-6-17-7-10(9)8-18(16)13-14-11-4-2-3-5-12(11)15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyYKZGTHDCLFDZRT-UHFFFAOYSA-N
XLogP2.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
1H-benzimidazole-2-sulfinate
CID 23000784
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1,4-dimethyl-3,4-dihydro-2H-quinoline
CID 15053227
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
CID 156880611
8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
CID 14685800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole (CID 67700268) is 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole is Cc1cocc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is YKZGTHDCLFDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-6-17-7-10(9)8-18(16)13-14-11-4-2-3-5-12(11)15-13/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole?
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 260.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 67700268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).