S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate

C17H22O2S — CID 101178123

IUPACS-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate
SMILESCC(C)C(=O)/C(=C/c1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C17H22O2S/c1-12(2)15(18)14(16(19)20-17(3,4)5)11-13-9-7-6-8-10-13/h6-12H,1-5H3/b14-11-
InChIKeyRXUOYENSNOICFH-KAMYIIQDSA-N
MW290.43 g/mol
LogP4.35
Rot. Bonds4

About S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate

S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate (PubChem CID 101178123) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate
PubChem CID101178123
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC NameS-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate
SMILESCC(C)C(=O)/C(=C/c1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C17H22O2S/c1-12(2)15(18)14(16(19)20-17(3,4)5)11-13-9-7-6-8-10-13/h6-12H,1-5H3/b14-11-
InChIKeyRXUOYENSNOICFH-KAMYIIQDSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-tert-butyl (E)-2,3-diphenylprop-2-enethioate
CID 101116225
4-methyl-1,2-diphenylpent-1-en-3-one
CID 54502058
(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
CID 21245106
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
CID 69453243
2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate
CID 88945095
(2E)-2-benzylidene-3-methylbutanamide
CID 20836396
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
[(1E,3E)-3-benzylidene-4-methyl-2-propan-2-ylpenta-1,4-dienyl]benzene
CID 10827237
S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate
CID 101435461
(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one
CID 70858391
4-methyl-3-oxo-N-phenyl-2-(thiophen-3-ylmethylidene)pentanamide
CID 86012888

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate?
The IUPAC name of S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate (CID 101178123) is S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate.
What is the SMILES notation for S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate?
The canonical SMILES for S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate is CC(C)C(=O)/C(=C/c1ccccc1)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate?
The InChIKey is RXUOYENSNOICFH-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12(2)15(18)14(16(19)20-17(3,4)5)11-13-9-7-6-8-10-13/h6-12H,1-5H3/b14-11-.
What are the key properties of S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate?
S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate has a molecular weight of 290.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate is sourced from PubChem (CID 101178123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).