S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate

C12H20O2S — CID 565344

IUPACS-tert-butyl 2-(3-oxocyclohexyl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1CCCC(=O)C1
InChIInChI=1S/C12H20O2S/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3
InChIKeyNMLHDSQNJKQXDG-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.19
Rot. Bonds2

About S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate

S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate (PubChem CID 565344) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-(3-oxocyclohexyl)ethanethioate
PubChem CID565344
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC NameS-tert-butyl 2-(3-oxocyclohexyl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1CCCC(=O)C1
InChIInChI=1S/C12H20O2S/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3
InChIKeyNMLHDSQNJKQXDG-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate?
The IUPAC name of S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate (CID 565344) is S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate.
What is the SMILES notation for S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate?
The canonical SMILES for S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate is CC(C)(C)SC(=O)CC1CCCC(=O)C1.
What is the InChIKey of S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate?
The InChIKey is NMLHDSQNJKQXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h9H,4-8H2,1-3H3.
What are the key properties of S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate?
S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate has a molecular weight of 228.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-(3-oxocyclohexyl)ethanethioate is sourced from PubChem (CID 565344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).