3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol

C18H20N2O3S — CID 2772502

IUPAC3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1c(SCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H20N2O3S/c21-13-14(22)12-20-17-9-5-4-8-16(17)19-18(20)24-11-10-23-15-6-2-1-3-7-15/h1-9,14,21-22H,10-13H2
InChIKeyWMTAJYANIFOQQE-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.56
Rot. Bonds8

About 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol

3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol (PubChem CID 2772502) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
PubChem CID2772502
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1c(SCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H20N2O3S/c21-13-14(22)12-20-17-9-5-4-8-16(17)19-18(20)24-11-10-23-15-6-2-1-3-7-15/h1-9,14,21-22H,10-13H2
InChIKeyWMTAJYANIFOQQE-UHFFFAOYSA-N
XLogP2.56
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 23734487
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
[1-(2,3-dihydroxypropyl)benzimidazol-2-yl]-phenylmethanone
CID 3059108
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol (CID 2772502) is 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol is OCC(O)Cn1c(SCCOc2ccccc2)nc2ccccc21.
What is the InChIKey of 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol?
The InChIKey is WMTAJYANIFOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-13-14(22)12-20-17-9-5-4-8-16(17)19-18(20)24-11-10-23-15-6-2-1-3-7-15/h1-9,14,21-22H,10-13H2.
What are the key properties of 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol?
3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol has a molecular weight of 344.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 2772502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).