(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one

C21H31NO2S — CID 19610341

IUPAC(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
SMILESCCN1CCS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31NO2S/c1-8-22-9-10-25-17(19(22)24)13-14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b17-13+
InChIKeyMLVVYMGCBIKHNF-GHRIWEEISA-N
MW361.55 g/mol
LogP4.92
Rot. Bonds2

About (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one

(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one (PubChem CID 19610341) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one.

Molecular Properties

Compound Name(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
PubChem CID19610341
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
SMILESCCN1CCS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31NO2S/c1-8-22-9-10-25-17(19(22)24)13-14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b17-13+
InChIKeyMLVVYMGCBIKHNF-GHRIWEEISA-N
XLogP4.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
CID 87846165
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
CID 19423065
[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
CID 19423123
[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
CID 57067153
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 18936436
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 54012810
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
(2Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(methoxymethylimino)-1,3-thiazolidin-4-one;hydrochloride
CID 139823674

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one?
The IUPAC name of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one (CID 19610341) is (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one.
What is the SMILES notation for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one?
The canonical SMILES for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one is CCN1CCS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one?
The InChIKey is MLVVYMGCBIKHNF-GHRIWEEISA-N. The full InChI is InChI=1S/C21H31NO2S/c1-8-22-9-10-25-17(19(22)24)13-14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b17-13+.
What are the key properties of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one?
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one has a molecular weight of 361.55 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one is sourced from PubChem (CID 19610341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).