N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine

C18H27NOS — CID 79906991

IUPACN-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SC2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-2-19-14-15-6-5-7-16(12-15)21-17-8-11-20-18(13-17)9-3-4-10-18/h5-7,12,17,19H,2-4,8-11,13-14H2,1H3
InChIKeyCKQWFBPJVXALGU-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.38
Rot. Bonds5

About N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine

N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 79906991) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID79906991
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SC2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-2-19-14-15-6-5-7-16(12-15)21-17-8-11-20-18(13-17)9-3-4-10-18/h5-7,12,17,19H,2-4,8-11,13-14H2,1H3
InChIKeyCKQWFBPJVXALGU-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79906727
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
[3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methanol
CID 79922433
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
CID 66346860
N-[[4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methyl]ethanamine
CID 79899819
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
N-(6-oxaspiro[4.5]decan-9-ylmethyl)ethanamine
CID 79914759

Frequently Asked Questions

What is the IUPAC name of N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine (CID 79906991) is N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cccc(SC2CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is CKQWFBPJVXALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-19-14-15-6-5-7-16(12-15)21-17-8-11-20-18(13-17)9-3-4-10-18/h5-7,12,17,19H,2-4,8-11,13-14H2,1H3.
What are the key properties of N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 305.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 79906991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).