1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone

C15H21NO2S — CID 116586621

IUPAC1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone
SMILESCC(C)Oc1cccc(C(=O)CC2CSCCN2)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)18-14-5-3-4-12(8-14)15(17)9-13-10-19-7-6-16-13/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3
InChIKeyKGCGJNHBFYOGKA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.75
Rot. Bonds5

About 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone

1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone (PubChem CID 116586621) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone
PubChem CID116586621
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone
SMILESCC(C)Oc1cccc(C(=O)CC2CSCCN2)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)18-14-5-3-4-12(8-14)15(17)9-13-10-19-7-6-16-13/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3
InChIKeyKGCGJNHBFYOGKA-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-propylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586592
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939438
1-(3-cyclobutylphenyl)-2-thiomorpholin-3-ylethanone
CID 114607644
3-piperidin-2-yl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 116563717
N-(4-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936153
1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586667
3-propan-2-yloxy-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793671
1-(3-fluoro-5-methylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586513
N-(2-piperidin-2-ylethyl)-3-propan-2-yloxybenzamide
CID 62919974
N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939440
N-[[3-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(3S)-thiomorpholin-3-yl]acetamide
CID 99850140
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone (CID 116586621) is 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone is CC(C)Oc1cccc(C(=O)CC2CSCCN2)c1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone?
The InChIKey is KGCGJNHBFYOGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(2)18-14-5-3-4-12(8-14)15(17)9-13-10-19-7-6-16-13/h3-5,8,11,13,16H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone?
1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone has a molecular weight of 279.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 116586621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).