2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid

C14H18N2O3S — CID 81222378

IUPAC2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
SMILESCC(C)(SCCCn1c(=O)[nH]c2ccccc21)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(17)18)20-9-5-8-16-11-7-4-3-6-10(11)15-13(16)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXPZWQCFONHRQKE-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.32
Rot. Bonds6

About 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid

2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid (PubChem CID 81222378) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
PubChem CID81222378
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
SMILESCC(C)(SCCCn1c(=O)[nH]c2ccccc21)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(17)18)20-9-5-8-16-11-7-4-3-6-10(11)15-13(16)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXPZWQCFONHRQKE-UHFFFAOYSA-N
XLogP2.32
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid (CID 81222378) is 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid is CC(C)(SCCCn1c(=O)[nH]c2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid?
The InChIKey is XPZWQCFONHRQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,12(17)18)20-9-5-8-16-11-7-4-3-6-10(11)15-13(16)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid?
2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid is sourced from PubChem (CID 81222378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).