1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

C16H25NO2S — CID 80584604

IUPAC1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESCCc1cccc(OCC(O)CNCC2CCCS2)c1
InChIInChI=1S/C16H25NO2S/c1-2-13-5-3-6-15(9-13)19-12-14(18)10-17-11-16-7-4-8-20-16/h3,5-6,9,14,16-18H,2,4,7-8,10-12H2,1H3
InChIKeyCXTMYOOGTACAJK-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.47
Rot. Bonds8

About 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (PubChem CID 80584604) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
PubChem CID80584604
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESCCc1cccc(OCC(O)CNCC2CCCS2)c1
InChIInChI=1S/C16H25NO2S/c1-2-13-5-3-6-15(9-13)19-12-14(18)10-17-11-16-7-4-8-20-16/h3,5-6,9,14,16-18H,2,4,7-8,10-12H2,1H3
InChIKeyCXTMYOOGTACAJK-UHFFFAOYSA-N
XLogP2.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584775
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
1-(3-ethylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635464
1-(dicyclopropylmethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 60713290
1-[[(1S)-1-cyclopentylethyl]amino]-3-(3-ethylphenoxy)propan-2-ol
CID 81389982
1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
CID 80595228
1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60743860
1-(2-but-3-enoxyethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 106401529
1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764
1-(3-ethylphenoxy)-3-[(4-methylpiperazin-1-yl)amino]propan-2-ol
CID 83019115
1-(3-ethylphenoxy)-3-(1,2-oxazol-5-ylmethylamino)propan-2-ol
CID 106417544
1-(3-methoxyphenoxy)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633751

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (CID 80584604) is 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is CCc1cccc(OCC(O)CNCC2CCCS2)c1.
What is the InChIKey of 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The InChIKey is CXTMYOOGTACAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-2-13-5-3-6-15(9-13)19-12-14(18)10-17-11-16-7-4-8-20-16/h3,5-6,9,14,16-18H,2,4,7-8,10-12H2,1H3.
What are the key properties of 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol has a molecular weight of 295.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 80584604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).