2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine

C17H33NO2S — CID 79910253

IUPAC2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine
SMILESCCNC(CSC(C)CC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H33NO2S/c1-4-14(3)21-13-16(18-5-2)15-6-9-20-17(12-15)7-10-19-11-8-17/h14-16,18H,4-13H2,1-3H3
InChIKeyQRDVMCVIKRFSKU-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.47
Rot. Bonds7

About 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine

2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine (PubChem CID 79910253) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine
PubChem CID79910253
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine
SMILESCCNC(CSC(C)CC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H33NO2S/c1-4-14(3)21-13-16(18-5-2)15-6-9-20-17(12-15)7-10-19-11-8-17/h14-16,18H,4-13H2,1-3H3
InChIKeyQRDVMCVIKRFSKU-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 79914707
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4-methylpentan-1-amine
CID 79915050
N-ethyl-2-ethylsulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79911321
2-butan-2-ylsulfanyl-1-cyclopropyl-N-ethylethanamine
CID 64614042
2-cyclopentylsulfanyl-N-ethyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79910261
N-ethyl-1-(6-oxaspiro[4.5]decan-9-yl)-2-propylsulfanylethanamine
CID 79912014
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-2-methylsulfanylethanamine
CID 79915523
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-2-methylpentan-1-amine
CID 105012146
N-ethyl-3-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-amine
CID 79914798
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylpentan-1-amine
CID 79911722
N-ethyl-1-(6-oxaspiro[4.5]decan-9-yl)-2-propan-2-yloxyethanamine
CID 105170234
N-ethyl-2-methylsulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914201

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine (CID 79910253) is 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine is CCNC(CSC(C)CC)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine?
The InChIKey is QRDVMCVIKRFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-4-14(3)21-13-16(18-5-2)15-6-9-20-17(12-15)7-10-19-11-8-17/h14-16,18H,4-13H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine?
2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine has a molecular weight of 315.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethylethanamine is sourced from PubChem (CID 79910253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).