N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

C16H31NO2S — CID 103028623

IUPACN-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCCNC(CC(C)(C)OC)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H31NO2S/c1-5-17-14(11-15(2,3)18-4)13-6-8-19-16(10-13)7-9-20-12-16/h13-14,17H,5-12H2,1-4H3
InChIKeyZBBDQMVKPYNIOY-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.08
Rot. Bonds6

About N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine

N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (PubChem CID 103028623) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
PubChem CID103028623
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
SMILESCCNC(CC(C)(C)OC)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H31NO2S/c1-5-17-14(11-15(2,3)18-4)13-6-8-19-16(10-13)7-9-20-12-16/h13-14,17H,5-12H2,1-4H3
InChIKeyZBBDQMVKPYNIOY-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The IUPAC name of N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine (CID 103028623) is N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The canonical SMILES for N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is CCNC(CC(C)(C)OC)C1CCOC2(CCSC2)C1.
What is the InChIKey of N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
The InChIKey is ZBBDQMVKPYNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-5-17-14(11-15(2,3)18-4)13-6-8-19-16(10-13)7-9-20-12-16/h13-14,17H,5-12H2,1-4H3.
What are the key properties of N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine?
N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methoxy-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine is sourced from PubChem (CID 103028623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).