1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one

C10H10N2OS — CID 116830801

IUPAC1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H10N2OS/c13-10(3-4-14)7-1-2-8-9(5-7)12-6-11-8/h1-2,5-6,14H,3-4H2,(H,11,12)
InChIKeyMLCKXINURVDYAY-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.07
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one

1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one (PubChem CID 116830801) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
PubChem CID116830801
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H10N2OS/c13-10(3-4-14)7-1-2-8-9(5-7)12-6-11-8/h1-2,5-6,14H,3-4H2,(H,11,12)
InChIKeyMLCKXINURVDYAY-UHFFFAOYSA-N
XLogP2.07
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.07
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-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363779
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
1-(3H-benzimidazol-5-yl)-2-piperazin-1-ylethanone
CID 82497581
1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825527
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one (CID 116830801) is 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one is O=C(CCS)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one?
The InChIKey is MLCKXINURVDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10(3-4-14)7-1-2-8-9(5-7)12-6-11-8/h1-2,5-6,14H,3-4H2,(H,11,12).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one?
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one has a molecular weight of 206.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 116830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).