1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

C17H25NO2S — CID 79907804

IUPAC1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1ccc(C(C)(N)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-16(18,13-3-5-15(19-2)6-4-13)14-7-9-20-17(11-14)8-10-21-12-17/h3-6,14H,7-12,18H2,1-2H3
InChIKeyQWOMEVVSHHCKBH-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.17
Rot. Bonds3

About 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 79907804) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
PubChem CID79907804
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1ccc(C(C)(N)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-16(18,13-3-5-15(19-2)6-4-13)14-7-9-20-17(11-14)8-10-21-12-17/h3-6,14H,7-12,18H2,1-2H3
InChIKeyQWOMEVVSHHCKBH-UHFFFAOYSA-N
XLogP3.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79912974
1-(4-methoxyphenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79913797
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1-phenylethanol
CID 79899148
1-(4-bromophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79912756
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1-phenylpropan-2-ol
CID 79900359
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-(4-fluorophenyl)ethanamine
CID 79907776
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697
1-(4-chlorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanamine
CID 79913330
1-(2-methylphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
CID 79901777

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (CID 79907804) is 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is COc1ccc(C(C)(N)C2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is QWOMEVVSHHCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(18,13-3-5-15(19-2)6-4-13)14-7-9-20-17(11-14)8-10-21-12-17/h3-6,14H,7-12,18H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 307.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 79907804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).