methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate

C12H15N3O2S — CID 43617726

IUPACmethyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)4-5-18-7-11-14-9-3-2-8(13)6-10(9)15-11/h2-3,6H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyCPGYWKSDGXZCES-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate

methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate (PubChem CID 43617726) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
PubChem CID43617726
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)4-5-18-7-11-14-9-3-2-8(13)6-10(9)15-11/h2-3,6H,4-5,7,13H2,1H3,(H,14,15)
InChIKeyCPGYWKSDGXZCES-UHFFFAOYSA-N
XLogP1.94
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
CID 112645747
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
CID 122513917
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
CID 43513854
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
3-(6-amino-1H-benzimidazol-2-yl)propan-1-ol
CID 3096134
2-butyl-3H-benzimidazol-5-amine
CID 23301932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate (CID 43617726) is methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate is COC(=O)CCSCc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate?
The InChIKey is CPGYWKSDGXZCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-12(16)4-5-18-7-11-14-9-3-2-8(13)6-10(9)15-11/h2-3,6H,4-5,7,13H2,1H3,(H,14,15).
What are the key properties of methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate?
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate has a molecular weight of 265.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 43617726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).