S-tert-butyl 2-benzyl-3-oxobutanethioate

C15H20O2S — CID 11065333

IUPACS-tert-butyl 2-benzyl-3-oxobutanethioate
SMILESCC(=O)C(Cc1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C15H20O2S/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyBFCJCFNJJZUIHP-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.49
Rot. Bonds4

About S-tert-butyl 2-benzyl-3-oxobutanethioate

S-tert-butyl 2-benzyl-3-oxobutanethioate (PubChem CID 11065333) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is S-tert-butyl 2-benzyl-3-oxobutanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-benzyl-3-oxobutanethioate
PubChem CID11065333
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC NameS-tert-butyl 2-benzyl-3-oxobutanethioate
SMILESCC(=O)C(Cc1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C15H20O2S/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyBFCJCFNJJZUIHP-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
methyl 2-benzyl-3-oxobutanoate
CID 10679785
amino 2-benzyl-3-oxobutanoate;hydrochloride
CID 174272636
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
CID 102210905
3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
CID 70902423
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
CID 102391928
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-benzyl-3-oxobutanethioate?
The IUPAC name of S-tert-butyl 2-benzyl-3-oxobutanethioate (CID 11065333) is S-tert-butyl 2-benzyl-3-oxobutanethioate.
What is the SMILES notation for S-tert-butyl 2-benzyl-3-oxobutanethioate?
The canonical SMILES for S-tert-butyl 2-benzyl-3-oxobutanethioate is CC(=O)C(Cc1ccccc1)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 2-benzyl-3-oxobutanethioate?
The InChIKey is BFCJCFNJJZUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3.
What are the key properties of S-tert-butyl 2-benzyl-3-oxobutanethioate?
S-tert-butyl 2-benzyl-3-oxobutanethioate has a molecular weight of 264.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-benzyl-3-oxobutanethioate is sourced from PubChem (CID 11065333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).