2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole

C13H13N3O2S2 — CID 134221456

IUPAC2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)/C=C/CCN=C=S)[nH]c2c1
InChIInChI=1S/C13H13N3O2S2/c1-18-10-4-5-11-12(8-10)16-13(15-11)20(17)7-3-2-6-14-9-19/h3-5,7-8H,2,6H2,1H3,(H,15,16)/b7-3+
InChIKeyDIVGJCCYEFUNHC-XVNBXDOJSA-N
MW307.40 g/mol
LogP2.69
Rot. Bonds6

About 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole

2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole (PubChem CID 134221456) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole
PubChem CID134221456
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)/C=C/CCN=C=S)[nH]c2c1
InChIInChI=1S/C13H13N3O2S2/c1-18-10-4-5-11-12(8-10)16-13(15-11)20(17)7-3-2-6-14-9-19/h3-5,7-8H,2,6H2,1H3,(H,15,16)/b7-3+
InChIKeyDIVGJCCYEFUNHC-XVNBXDOJSA-N
XLogP2.69
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-isothiocyanatobut-1-enylsulfinyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 138677130
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
3,7-dimethoxy-1H-quinoxalin-2-one
CID 130182707
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylpyrimidin-4-amine
CID 14306142
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole
CID 142626054

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole (CID 134221456) is 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole is COc1ccc2nc(S(=O)/C=C/CCN=C=S)[nH]c2c1.
What is the InChIKey of 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole?
The InChIKey is DIVGJCCYEFUNHC-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-18-10-4-5-11-12(8-10)16-13(15-11)20(17)7-3-2-6-14-9-19/h3-5,7-8H,2,6H2,1H3,(H,15,16)/b7-3+.
What are the key properties of 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole?
2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole has a molecular weight of 307.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 134221456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).