N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine

C17H27NO2S — CID 3073914

IUPACN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine
SMILESCOC(CNC(C)(C)C)COc1cccc2c1SCCC2
InChIInChI=1S/C17H27NO2S/c1-17(2,3)18-11-14(19-4)12-20-15-9-5-7-13-8-6-10-21-16(13)15/h5,7,9,14,18H,6,8,10-12H2,1-4H3
InChIKeyDBJAQMXVMJLOMX-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.51
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine

N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine (PubChem CID 3073914) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine
PubChem CID3073914
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine
SMILESCOC(CNC(C)(C)C)COc1cccc2c1SCCC2
InChIInChI=1S/C17H27NO2S/c1-17(2,3)18-11-14(19-4)12-20-15-9-5-7-13-8-6-10-21-16(13)15/h5,7,9,14,18H,6,8,10-12H2,1-4H3
InChIKeyDBJAQMXVMJLOMX-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine (CID 3073914) is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine is COC(CNC(C)(C)C)COc1cccc2c1SCCC2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine?
The InChIKey is DBJAQMXVMJLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)18-11-14(19-4)12-20-15-9-5-7-13-8-6-10-21-16(13)15/h5,7,9,14,18H,6,8,10-12H2,1-4H3.
What are the key properties of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine?
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine has a molecular weight of 309.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-2-methylpropan-2-amine is sourced from PubChem (CID 3073914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).