2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole

C12H12N2OS — CID 63655056

IUPAC2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
SMILESC#CCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H12N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h1,5-6,8H,4,7H2,2H3,(H,13,14)
InChIKeyDBDWFJFRQCQUKC-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.69
Rot. Bonds4

About 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole

2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole (PubChem CID 63655056) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
PubChem CID63655056
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
SMILESC#CCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H12N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h1,5-6,8H,4,7H2,2H3,(H,13,14)
InChIKeyDBDWFJFRQCQUKC-UHFFFAOYSA-N
XLogP2.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
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CID 2650025
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
CID 52695113
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
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6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole (CID 63655056) is 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole is C#CCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole?
The InChIKey is DBDWFJFRQCQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h1,5-6,8H,4,7H2,2H3,(H,13,14).
What are the key properties of 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole?
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole has a molecular weight of 232.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 63655056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).