[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol

C15H15N3O3S — CID 154535970

IUPAC[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
SMILESCc1c(OCO)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O3S/c1-10-13(16-7-6-14(10)21-9-19)8-22(20)15-17-11-4-2-3-5-12(11)18-15/h2-7,19H,8-9H2,1H3,(H,17,18)
InChIKeyKQUNIERJTQEPJD-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.90
Rot. Bonds5

About [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol

[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol (PubChem CID 154535970) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
PubChem CID154535970
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
SMILESCc1c(OCO)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O3S/c1-10-13(16-7-6-14(10)21-9-19)8-22(20)15-17-11-4-2-3-5-12(11)18-15/h2-7,19H,8-9H2,1H3,(H,17,18)
InChIKeyKQUNIERJTQEPJD-UHFFFAOYSA-N
XLogP1.90
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol 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

ethane-1,2-diol;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 53356984
CID 67620713
CID 67620713
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
C18H21N3NaO3S
CID 131849629
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
potassium;hydrogen carbonate;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 71474489
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;1H-pyrrole
CID 141271129

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol?
The IUPAC name of [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol (CID 154535970) is [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol.
What is the SMILES notation for [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol?
The canonical SMILES for [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol is Cc1c(OCO)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol?
The InChIKey is KQUNIERJTQEPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-13(16-7-6-14(10)21-9-19)8-22(20)15-17-11-4-2-3-5-12(11)18-15/h2-7,19H,8-9H2,1H3,(H,17,18).
What are the key properties of [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol?
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol has a molecular weight of 317.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol is sourced from PubChem (CID 154535970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).