3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H15N3OS — CID 104714275

IUPAC3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC(C1CCCO1)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C14H15N3OS/c1-9(13-3-2-6-18-13)17-12-7-10(8-15)4-5-11(12)16-14(17)19/h4-5,7,9,13H,2-3,6H2,1H3,(H,16,19)
InChIKeyXENHBUIBJRLLKU-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.31
Rot. Bonds2

About 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714275) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714275
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC(C1CCCO1)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C14H15N3OS/c1-9(13-3-2-6-18-13)17-12-7-10(8-15)4-5-11(12)16-14(17)19/h4-5,7,9,13H,2-3,6H2,1H3,(H,16,19)
InChIKeyXENHBUIBJRLLKU-UHFFFAOYSA-N
XLogP3.31
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714275) is 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CC(C1CCCO1)n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is XENHBUIBJRLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9(13-3-2-6-18-13)17-12-7-10(8-15)4-5-11(12)16-14(17)19/h4-5,7,9,13H,2-3,6H2,1H3,(H,16,19).
What are the key properties of 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).