tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate

C14H24O3S — CID 157115293

IUPACtert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate
SMILESCC(=O)SC1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24O3S/c1-10(15)18-12-7-5-11(6-8-12)9-13(16)17-14(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyZLWLWXWYSSZPSJ-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate

tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate (PubChem CID 157115293) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate
PubChem CID157115293
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Nametert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate
SMILESCC(=O)SC1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24O3S/c1-10(15)18-12-7-5-11(6-8-12)9-13(16)17-14(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyZLWLWXWYSSZPSJ-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543769
[1,1,1,3,3,3-Hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336
3-Methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 151758897
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
p-(Isopropylthio)benzoic acid
CID 84009763
tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate
CID 10561471
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
Methyl 2-dodecylsulfanylcyclohexane-1-carboxylate
CID 18618564
2-Acetylsulfanyl-3-cyclohexylpropanoic acid
CID 18915936
(S)-2-(Acetylthio)-3-cyclohexylpropanoic acid
CID 53963220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate?
The IUPAC name of tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate (CID 157115293) is tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate?
The canonical SMILES for tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate is CC(=O)SC1CCC(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate?
The InChIKey is ZLWLWXWYSSZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-10(15)18-12-7-5-11(6-8-12)9-13(16)17-14(2,3)4/h11-12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate?
tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate has a molecular weight of 272.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate is sourced from PubChem (CID 157115293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).