3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine

C15H21NO3S — CID 115768675

About 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine

3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine (PubChem CID 115768675) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine.

Molecular Properties

• Compound Name: 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
• PubChem CID: 115768675
• Molecular Formula: C15H21NO3S
• Molecular Weight: 295.40 g/mol
• Exact Mass: 295.12
• IUPAC Name: 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
• SMILES: CSc1cc2c(cc1CNC1(C)CCOC1)OCCO2
• InChI: InChI=1S/C15H21NO3S/c1-15(3-4-17-10-15)16-9-11-7-12-13(8-14(11)20-2)19-6-5-18-12/h7-8,16H,3-6,9-10H2,1-2H3
• InChIKey: PKIVWTLMZUPILE-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.40
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine?

The IUPAC name of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine (CID 115768675) is 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine.

What is the SMILES notation for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine?

The canonical SMILES for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine is CSc1cc2c(cc1CNC1(C)CCOC1)OCCO2.

What is the InChIKey of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine?

The InChIKey is PKIVWTLMZUPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(3-4-17-10-15)16-9-11-7-12-13(8-14(11)20-2)19-6-5-18-12/h7-8,16H,3-6,9-10H2,1-2H3.

What are the key properties of 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine?

3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine has a molecular weight of 295.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 115768675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).