1-(1H-benzimidazol-2-yloxy)butane-2-thiol

C11H14N2OS — CID 87069794

IUPAC1-(1H-benzimidazol-2-yloxy)butane-2-thiol
SMILESCCC(S)COc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N2OS/c1-2-8(15)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8,15H,2,7H2,1H3,(H,12,13)
InChIKeyNTKXJKTUBMATRD-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.65
Rot. Bonds4

About 1-(1H-benzimidazol-2-yloxy)butane-2-thiol

1-(1H-benzimidazol-2-yloxy)butane-2-thiol (PubChem CID 87069794) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yloxy)butane-2-thiol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yloxy)butane-2-thiol
PubChem CID87069794
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-(1H-benzimidazol-2-yloxy)butane-2-thiol
SMILESCCC(S)COc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N2OS/c1-2-8(15)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8,15H,2,7H2,1H3,(H,12,13)
InChIKeyNTKXJKTUBMATRD-UHFFFAOYSA-N
XLogP2.65
TPSA37.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-benzimidazol-2-yloxy)-2-methylbutan-2-amine
CID 64573636
3-(1H-benzimidazol-2-yloxy)-N,N-diethylpropan-1-amine
CID 154216054
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione
CID 175074952
1-(1H-benzimidazol-2-yloxy)ethanol
CID 164970423
2-methylsulfanyloxy-1H-benzimidazole
CID 118398780
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
1-(1H-benzimidazol-2-yloxy)octane-4,4-disulfonic acid
CID 87777134
2-(1-ethoxypropan-2-yl)-1H-benzimidazole
CID 20681263
(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 70292011

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yloxy)butane-2-thiol?
The IUPAC name of 1-(1H-benzimidazol-2-yloxy)butane-2-thiol (CID 87069794) is 1-(1H-benzimidazol-2-yloxy)butane-2-thiol.
What is the SMILES notation for 1-(1H-benzimidazol-2-yloxy)butane-2-thiol?
The canonical SMILES for 1-(1H-benzimidazol-2-yloxy)butane-2-thiol is CCC(S)COc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yloxy)butane-2-thiol?
The InChIKey is NTKXJKTUBMATRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-8(15)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8,15H,2,7H2,1H3,(H,12,13).
What are the key properties of 1-(1H-benzimidazol-2-yloxy)butane-2-thiol?
1-(1H-benzimidazol-2-yloxy)butane-2-thiol has a molecular weight of 222.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yloxy)butane-2-thiol is sourced from PubChem (CID 87069794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).