1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine

C17H25NOS — CID 102901168

IUPAC1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(SCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H25NOS/c1-13(18)14-5-4-6-16(11-14)20-12-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,13,15H,2-3,7-10,12,18H2,1H3
InChIKeyJVIRSJGYKSPIKK-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.29
Rot. Bonds4

About 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine

1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine (PubChem CID 102901168) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
PubChem CID102901168
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(SCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H25NOS/c1-13(18)14-5-4-6-16(11-14)20-12-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,13,15H,2-3,7-10,12,18H2,1H3
InChIKeyJVIRSJGYKSPIKK-UHFFFAOYSA-N
XLogP4.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
CID 102901176
1-[3-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 64662332
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898379
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898429
1-[4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896304
5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
CID 102898380
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
(1S)-1-(3-methylphenyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897573
2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
CID 102899979
1-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine (CID 102901168) is 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine is CC(N)c1cccc(SCC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine?
The InChIKey is JVIRSJGYKSPIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-13(18)14-5-4-6-16(11-14)20-12-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,13,15H,2-3,7-10,12,18H2,1H3.
What are the key properties of 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine?
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine has a molecular weight of 291.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 102901168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).