1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C14H15N3OS — CID 104718299

IUPAC1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1CCCCO1
InChIInChI=1S/C14H15N3OS/c15-8-10-4-3-6-12-13(10)16-14(19)17(12)9-11-5-1-2-7-18-11/h3-4,6,11H,1-2,5,7,9H2,(H,16,19)
InChIKeyFDSLYMGESOVACS-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.14
Rot. Bonds2

About 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718299) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718299
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1CCCCO1
InChIInChI=1S/C14H15N3OS/c15-8-10-4-3-6-12-13(10)16-14(19)17(12)9-11-5-1-2-7-18-11/h3-4,6,11H,1-2,5,7,9H2,(H,16,19)
InChIKeyFDSLYMGESOVACS-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718299) is 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2CC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is FDSLYMGESOVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-8-10-4-3-6-12-13(10)16-14(19)17(12)9-11-5-1-2-7-18-11/h3-4,6,11H,1-2,5,7,9H2,(H,16,19).
What are the key properties of 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).