2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole

C16H14N2O2S — CID 686008

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
SMILESc1ccc2c(c1)OC[C@H](CSc1nc3ccccc3[nH]1)O2
InChIInChI=1S/C16H14N2O2S/c1-2-6-13-12(5-1)17-16(18-13)21-10-11-9-19-14-7-3-4-8-15(14)20-11/h1-8,11H,9-10H2,(H,17,18)/t11-/m1/s1
InChIKeyXWWLRYXNWAYJQB-LLVKDONJSA-N
MW298.37 g/mol
LogP3.49
Rot. Bonds3

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole (PubChem CID 686008) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
PubChem CID686008
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
SMILESc1ccc2c(c1)OC[C@H](CSc1nc3ccccc3[nH]1)O2
InChIInChI=1S/C16H14N2O2S/c1-2-6-13-12(5-1)17-16(18-13)21-10-11-9-19-14-7-3-4-8-15(14)20-11/h1-8,11H,9-10H2,(H,17,18)/t11-/m1/s1
InChIKeyXWWLRYXNWAYJQB-LLVKDONJSA-N
XLogP3.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198018
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 24612836
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 134085528
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole (CID 686008) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole is c1ccc2c(c1)OC[C@H](CSc1nc3ccccc3[nH]1)O2.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is XWWLRYXNWAYJQB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-6-13-12(5-1)17-16(18-13)21-10-11-9-19-14-7-3-4-8-15(14)20-11/h1-8,11H,9-10H2,(H,17,18)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 298.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 686008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).