N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine

C18H27NOS — CID 79906727

IUPACN-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1cccc(SC2CCOC3(CCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-3-19-14(2)15-6-4-7-16(12-15)21-17-8-11-20-18(13-17)9-5-10-18/h4,6-7,12,14,17,19H,3,5,8-11,13H2,1-2H3
InChIKeyKGXIUVWDLOLNJW-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.55
Rot. Bonds5

About N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine

N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine (PubChem CID 79906727) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
PubChem CID79906727
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1cccc(SC2CCOC3(CCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-3-19-14(2)15-6-4-7-16(12-15)21-17-8-11-20-18(13-17)9-5-10-18/h4,6-7,12,14,17,19H,3,5,8-11,13H2,1-2H3
InChIKeyKGXIUVWDLOLNJW-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991
1-(3-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 64666325
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
CID 64664867
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
N-ethyl-1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethanamine
CID 65165461
N-ethyl-1-[4-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 55140918
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
N-methyl-1-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 79905000

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine (CID 79906727) is N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine is CCNC(C)c1cccc(SC2CCOC3(CCC3)C2)c1.
What is the InChIKey of N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine?
The InChIKey is KGXIUVWDLOLNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-3-19-14(2)15-6-4-7-16(12-15)21-17-8-11-20-18(13-17)9-5-10-18/h4,6-7,12,14,17,19H,3,5,8-11,13H2,1-2H3.
What are the key properties of N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine has a molecular weight of 305.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 79906727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).