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

C15H21NO3S — CID 64988294

IUPACN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
SMILESCSc1cc2c(cc1CNC1CCOCC1)OCCO2
InChIInChI=1S/C15H21NO3S/c1-20-15-9-14-13(18-6-7-19-14)8-11(15)10-16-12-2-4-17-5-3-12/h8-9,12,16H,2-7,10H2,1H3
InChIKeyCTACABTWHMLXQF-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.45
Rot. Bonds4

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

N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine (PubChem CID 64988294) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
PubChem CID64988294
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
SMILESCSc1cc2c(cc1CNC1CCOCC1)OCCO2
InChIInChI=1S/C15H21NO3S/c1-20-15-9-14-13(18-6-7-19-14)8-11(15)10-16-12-2-4-17-5-3-12/h8-9,12,16H,2-7,10H2,1H3
InChIKeyCTACABTWHMLXQF-UHFFFAOYSA-N
XLogP2.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine?
The IUPAC name of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine (CID 64988294) is N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine?
The canonical SMILES for N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine is CSc1cc2c(cc1CNC1CCOCC1)OCCO2.
What is the InChIKey of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine?
The InChIKey is CTACABTWHMLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-20-15-9-14-13(18-6-7-19-14)8-11(15)10-16-12-2-4-17-5-3-12/h8-9,12,16H,2-7,10H2,1H3.
What are the key properties of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine?
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-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 N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine is sourced from PubChem (CID 64988294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).