3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine

C15H21NO3S — CID 115480371

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
SMILESCNC1CCOCC1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO3S/c1-16-12-5-8-17-10-15(12)20-11-3-4-13-14(9-11)19-7-2-6-18-13/h3-4,9,12,15-16H,2,5-8,10H2,1H3
InChIKeySBBPWQZPPQZJFR-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.32
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine (PubChem CID 115480371) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
PubChem CID115480371
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
SMILESCNC1CCOCC1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO3S/c1-16-12-5-8-17-10-15(12)20-11-3-4-13-14(9-11)19-7-2-6-18-13/h3-4,9,12,15-16H,2,5-8,10H2,1H3
InChIKeySBBPWQZPPQZJFR-UHFFFAOYSA-N
XLogP2.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(1-methylpyrazol-4-yl)sulfanyloxan-4-amine
CID 64628166
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
CID 115479369
N-methyl-3-thiophen-2-ylsulfanyloxan-4-amine
CID 64614002
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
CID 115480497
2-(3,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
CID 64614934
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine (CID 115480371) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine is CNC1CCOCC1Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine?
The InChIKey is SBBPWQZPPQZJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16-12-5-8-17-10-15(12)20-11-3-4-13-14(9-11)19-7-2-6-18-13/h3-4,9,12,15-16H,2,5-8,10H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine has a molecular weight of 295.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine is sourced from PubChem (CID 115480371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).