[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione

C15H21NO4S — CID 1264364

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@@H](C)C2)cc(OC)c1O
InChIInChI=1S/C15H21NO4S/c1-9-7-16(8-10(2)20-9)15(21)11-5-12(18-3)14(17)13(6-11)19-4/h5-6,9-10,17H,7-8H2,1-4H3/t9-,10+
InChIKeyXTLIXCCIRRUDMQ-AOOOYVTPSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds3

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione (PubChem CID 1264364) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
PubChem CID1264364
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@@H](C)C2)cc(OC)c1O
InChIInChI=1S/C15H21NO4S/c1-9-7-16(8-10(2)20-9)15(21)11-5-12(18-3)14(17)13(6-11)19-4/h5-6,9-10,17H,7-8H2,1-4H3/t9-,10+
InChIKeyXTLIXCCIRRUDMQ-AOOOYVTPSA-N
XLogP2.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
CID 137129262
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxyphenyl)methanethione
CID 40963220
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3054041
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-hydroxyphenyl)methanethione
CID 970795
(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
CID 930357
N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126241124
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27232905

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione (CID 1264364) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione is COc1cc(C(=S)N2C[C@@H](C)O[C@@H](C)C2)cc(OC)c1O.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione?
The InChIKey is XTLIXCCIRRUDMQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9-7-16(8-10(2)20-9)15(21)11-5-12(18-3)14(17)13(6-11)19-4/h5-6,9-10,17H,7-8H2,1-4H3/t9-,10+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione has a molecular weight of 311.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione is sourced from PubChem (CID 1264364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).