(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one

C13H17NO3S — CID 66748791

IUPAC(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one
SMILESCOc1ccc([C@H]2CSC(=O)[C@H](C)N2)c(OC)c1
InChIInChI=1S/C13H17NO3S/c1-8-13(15)18-7-11(14-8)10-5-4-9(16-2)6-12(10)17-3/h4-6,8,11,14H,7H2,1-3H3/t8-,11+/m0/s1
InChIKeyVDRUMWREYHWELT-GZMMTYOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds3

About (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one

(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one (PubChem CID 66748791) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one
PubChem CID66748791
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one
SMILESCOc1ccc([C@H]2CSC(=O)[C@H](C)N2)c(OC)c1
InChIInChI=1S/C13H17NO3S/c1-8-13(15)18-7-11(14-8)10-5-4-9(16-2)6-12(10)17-3/h4-6,8,11,14H,7H2,1-3H3/t8-,11+/m0/s1
InChIKeyVDRUMWREYHWELT-GZMMTYOYSA-N
XLogP2.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one?
The IUPAC name of (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one (CID 66748791) is (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one?
The canonical SMILES for (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one is COc1ccc([C@H]2CSC(=O)[C@H](C)N2)c(OC)c1.
What is the InChIKey of (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one?
The InChIKey is VDRUMWREYHWELT-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-13(15)18-7-11(14-8)10-5-4-9(16-2)6-12(10)17-3/h4-6,8,11,14H,7H2,1-3H3/t8-,11+/m0/s1.
What are the key properties of (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one?
(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one has a molecular weight of 267.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one is sourced from PubChem (CID 66748791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).