4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile

C14H15N3O2S — CID 84617164

IUPAC4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
SMILESCn1c(SCCCC#N)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C14H15N3O2S/c1-17-11-9-13-12(18-5-6-19-13)8-10(11)16-14(17)20-7-3-2-4-15/h8-9H,2-3,5-7H2,1H3
InChIKeyVQTPLPCLNFPQJX-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.74
Rot. Bonds4

About 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile

4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile (PubChem CID 84617164) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
PubChem CID84617164
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
SMILESCn1c(SCCCC#N)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C14H15N3O2S/c1-17-11-9-13-12(18-5-6-19-13)8-10(11)16-14(17)20-7-3-2-4-15/h8-9H,2-3,5-7H2,1H3
InChIKeyVQTPLPCLNFPQJX-UHFFFAOYSA-N
XLogP2.74
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
CID 84617296
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
CID 84617351
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84617278
2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
CID 84615016
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
CID 84617348
3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
CID 94748994
2-(5,6-dichloro-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617099
4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile (CID 84617164) is 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile is Cn1c(SCCCC#N)nc2cc3c(cc21)OCCO3.
What is the InChIKey of 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is VQTPLPCLNFPQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-11-9-13-12(18-5-6-19-13)8-10(11)16-14(17)20-7-3-2-4-15/h8-9H,2-3,5-7H2,1H3.
What are the key properties of 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile?
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 289.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 84617164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).