(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate

C18H27NO2S — CID 167289690

IUPAC(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate
SMILESCCc1cccc(CC)c1OC(=O)CN1CCSC(C)C1C
InChIInChI=1S/C18H27NO2S/c1-5-15-8-7-9-16(6-2)18(15)21-17(20)12-19-10-11-22-14(4)13(19)3/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeyLKASKANTXCAHSW-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.54
Rot. Bonds5

About (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate

(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate (PubChem CID 167289690) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate.

Molecular Properties

Compound Name(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate
PubChem CID167289690
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate
SMILESCCc1cccc(CC)c1OC(=O)CN1CCSC(C)C1C
InChIInChI=1S/C18H27NO2S/c1-5-15-8-7-9-16(6-2)18(15)21-17(20)12-19-10-11-22-14(4)13(19)3/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeyLKASKANTXCAHSW-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
CID 115756205
2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
CID 105346194
2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923806
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
(2,6-diethylphenyl) acetate
CID 23273842
[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone
CID 95630042
4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid
CID 124567316
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562
(2S,3S)-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3-dimethylthiomorpholine
CID 97159773
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]acetamide
CID 95630096
(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-fluorobenzohydrazide
CID 107458745

Frequently Asked Questions

What is the IUPAC name of (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate?
The IUPAC name of (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate (CID 167289690) is (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate.
What is the SMILES notation for (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate?
The canonical SMILES for (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate is CCc1cccc(CC)c1OC(=O)CN1CCSC(C)C1C.
What is the InChIKey of (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate?
The InChIKey is LKASKANTXCAHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-5-15-8-7-9-16(6-2)18(15)21-17(20)12-19-10-11-22-14(4)13(19)3/h7-9,13-14H,5-6,10-12H2,1-4H3.
What are the key properties of (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate?
(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate has a molecular weight of 321.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate is sourced from PubChem (CID 167289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).