N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H15NO3S — CID 2957504

IUPACN-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H15NO3S/c1-21-15-9-5-2-6-11(15)17-16(18)14-10-19-12-7-3-4-8-13(12)20-14/h2-9,14H,10H2,1H3,(H,17,18)
InChIKeyZHOQPUGMEWCRKM-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.19
Rot. Bonds3

About N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2957504) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2957504
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H15NO3S/c1-21-15-9-5-2-6-11(15)17-16(18)14-10-19-12-7-3-4-8-13(12)20-14/h2-9,14H,10H2,1H3,(H,17,18)
InChIKeyZHOQPUGMEWCRKM-UHFFFAOYSA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2957504) is N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSc1ccccc1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZHOQPUGMEWCRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-15-9-5-2-6-11(15)17-16(18)14-10-19-12-7-3-4-8-13(12)20-14/h2-9,14H,10H2,1H3,(H,17,18).
What are the key properties of N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2957504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).