2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C18H20N2O3S — CID 69467894

IUPAC2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCc1cccc(OCCSC2(CC(=O)O)Nc3ccccc3N2)c1
InChIInChI=1S/C18H20N2O3S/c1-13-5-4-6-14(11-13)23-9-10-24-18(12-17(21)22)19-15-7-2-3-8-16(15)20-18/h2-8,11,19-20H,9-10,12H2,1H3,(H,21,22)
InChIKeyJSXLIJYRMQQZEY-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.77
Rot. Bonds7

About 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69467894) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69467894
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCc1cccc(OCCSC2(CC(=O)O)Nc3ccccc3N2)c1
InChIInChI=1S/C18H20N2O3S/c1-13-5-4-6-14(11-13)23-9-10-24-18(12-17(21)22)19-15-7-2-3-8-16(15)20-18/h2-8,11,19-20H,9-10,12H2,1H3,(H,21,22)
InChIKeyJSXLIJYRMQQZEY-UHFFFAOYSA-N
XLogP3.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941993
3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
CID 66138507
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
4-(3-methylphenoxy)butanoyl bromide
CID 21330549

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69467894) is 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is Cc1cccc(OCCSC2(CC(=O)O)Nc3ccccc3N2)c1.
What is the InChIKey of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is JSXLIJYRMQQZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-5-4-6-14(11-13)23-9-10-24-18(12-17(21)22)19-15-7-2-3-8-16(15)20-18/h2-8,11,19-20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 344.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69467894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).