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

C15H21NO4S — CID 64988444

IUPAC1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1COCCO1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-21-15-7-14-13(19-4-5-20-14)6-11(15)8-16-9-12-10-17-2-3-18-12/h6-7,12,16H,2-5,8-10H2,1H3
InChIKeyFGCTWWJQRSAZCR-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.68
Rot. Bonds5

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

1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (PubChem CID 64988444) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
PubChem CID64988444
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1COCCO1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-21-15-7-14-13(19-4-5-20-14)6-11(15)8-16-9-12-10-17-2-3-18-12/h6-7,12,16H,2-5,8-10H2,1H3
InChIKeyFGCTWWJQRSAZCR-UHFFFAOYSA-N
XLogP1.68
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (CID 64988444) is 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is CSc1cc2c(cc1CNCC1COCCO1)OCCO2.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The InChIKey is FGCTWWJQRSAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-21-15-7-14-13(19-4-5-20-14)6-11(15)8-16-9-12-10-17-2-3-18-12/h6-7,12,16H,2-5,8-10H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine has a molecular weight of 311.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is sourced from PubChem (CID 64988444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).