1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol

C19H33NO2S — CID 2870462

IUPAC1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCSCC1
InChIInChI=1S/C19H33NO2S/c21-18(13-20-2-5-23-6-3-20)14-22-4-1-19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18,21H,1-14H2
InChIKeyMHLYGQIIGUMPMH-UHFFFAOYSA-N
MW339.55 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 2870462) has the molecular formula C19H33NO2S and a molecular weight of 339.55 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID2870462
Molecular FormulaC19H33NO2S
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESOC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCSCC1
InChIInChI=1S/C19H33NO2S/c21-18(13-20-2-5-23-6-3-20)14-22-4-1-19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18,21H,1-14H2
InChIKeyMHLYGQIIGUMPMH-UHFFFAOYSA-N
XLogP3.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070606
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4193508
(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7058426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 2870462) is 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol is OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCSCC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is MHLYGQIIGUMPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S/c21-18(13-20-2-5-23-6-3-20)14-22-4-1-19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18,21H,1-14H2.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 339.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 2870462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).