1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol

C10H12N2OS — CID 166986048

IUPAC1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol
SMILESCOc1cccc2[nH]c(C(C)S)nc12
InChIInChI=1S/C10H12N2OS/c1-6(14)10-11-7-4-3-5-8(13-2)9(7)12-10/h3-6,14H,1-2H3,(H,11,12)
InChIKeyBNSRIAZJMUMCFC-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol

1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol (PubChem CID 166986048) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol
PubChem CID166986048
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol
SMILESCOc1cccc2[nH]c(C(C)S)nc12
InChIInChI=1S/C10H12N2OS/c1-6(14)10-11-7-4-3-5-8(13-2)9(7)12-10/h3-6,14H,1-2H3,(H,11,12)
InChIKeyBNSRIAZJMUMCFC-UHFFFAOYSA-N
XLogP2.56
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol?
The IUPAC name of 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol (CID 166986048) is 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol.
What is the SMILES notation for 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol?
The canonical SMILES for 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol is COc1cccc2[nH]c(C(C)S)nc12.
What is the InChIKey of 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol?
The InChIKey is BNSRIAZJMUMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-6(14)10-11-7-4-3-5-8(13-2)9(7)12-10/h3-6,14H,1-2H3,(H,11,12).
What are the key properties of 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol?
1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol has a molecular weight of 208.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1H-benzimidazol-2-yl)ethanethiol is sourced from PubChem (CID 166986048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).