3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one

C15H21NO4S — CID 45352940

IUPAC3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one
SMILESCOc1ccccc1COCC(O)CNC1CCSC1=O
InChIInChI=1S/C15H21NO4S/c1-19-14-5-3-2-4-11(14)9-20-10-12(17)8-16-13-6-7-21-15(13)18/h2-5,12-13,16-17H,6-10H2,1H3
InChIKeyRLMCCURSICMSGB-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.19
Rot. Bonds8

About 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one

3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one (PubChem CID 45352940) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one.

Molecular Properties

Compound Name3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one
PubChem CID45352940
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one
SMILESCOc1ccccc1COCC(O)CNC1CCSC1=O
InChIInChI=1S/C15H21NO4S/c1-19-14-5-3-2-4-11(14)9-20-10-12(17)8-16-13-6-7-21-15(13)18/h2-5,12-13,16-17H,6-10H2,1H3
InChIKeyRLMCCURSICMSGB-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-[cyclobutyl(methyl)amino]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
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1-(2-fluoro-3-methylphenoxy)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
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(3R)-1-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperidin-3-ol
CID 100848872
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one?
The IUPAC name of 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one (CID 45352940) is 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one.
What is the SMILES notation for 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one?
The canonical SMILES for 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one is COc1ccccc1COCC(O)CNC1CCSC1=O.
What is the InChIKey of 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one?
The InChIKey is RLMCCURSICMSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-14-5-3-2-4-11(14)9-20-10-12(17)8-16-13-6-7-21-15(13)18/h2-5,12-13,16-17H,6-10H2,1H3.
What are the key properties of 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one?
3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one has a molecular weight of 311.40 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]amino]thiolan-2-one is sourced from PubChem (CID 45352940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).