(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone

C18H16N2O3S — CID 5219869

IUPAC(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
SMILESCSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIInChI=1S/C18H16N2O3S/c1-11-3-5-12(6-4-11)17(21)20-14-10-16-15(22-7-8-23-16)9-13(14)19-18(20)24-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIGUWUTUJRGNIDR-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.53
Rot. Bonds2

About (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone

(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone (PubChem CID 5219869) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
PubChem CID5219869
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
SMILESCSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIInChI=1S/C18H16N2O3S/c1-11-3-5-12(6-4-11)17(21)20-14-10-16-15(22-7-8-23-16)9-13(14)19-18(20)24-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIGUWUTUJRGNIDR-UHFFFAOYSA-N
XLogP3.53
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The IUPAC name of (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone (CID 5219869) is (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone is CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3.
What is the InChIKey of (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
The InChIKey is IGUWUTUJRGNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-3-5-12(6-4-11)17(21)20-14-10-16-15(22-7-8-23-16)9-13(14)19-18(20)24-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone?
(4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone has a molecular weight of 340.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone is sourced from PubChem (CID 5219869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).