2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid

C14H18N2O2S — CID 82337295

IUPAC2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCc1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C14H18N2O2S/c1-8-5-10-11(6-9(8)2)16-12(15-10)7-19-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyKRTSMMAWVQYQHD-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.28
Rot. Bonds4

About 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid

2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 82337295) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID82337295
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCc1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C14H18N2O2S/c1-8-5-10-11(6-9(8)2)16-12(15-10)7-19-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyKRTSMMAWVQYQHD-UHFFFAOYSA-N
XLogP3.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
CID 79217109
4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 82337272
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570586
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 1474210
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 91839392
4-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-ol
CID 79200644
1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
CID 88663314
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 79258066
2-(cyclopentylmethyl)-5,6-dimethyl-1H-benzimidazole
CID 60977974
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)acetamide
CID 86285918

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 82337295) is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is Cc1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is KRTSMMAWVQYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-8-5-10-11(6-9(8)2)16-12(15-10)7-19-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 278.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 82337295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).