tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate

C13H24O2S — CID 157115292

IUPACtert-butyl 2-(4-methylsulfanylcyclohexyl)acetate
SMILESCSC1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24O2S/c1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10/h10-11H,5-9H2,1-4H3
InChIKeyCIKVAXGHNXSNQW-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.64
Rot. Bonds3

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

tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate (PubChem CID 157115292) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylsulfanylcyclohexyl)acetate
PubChem CID157115292
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Nametert-butyl 2-(4-methylsulfanylcyclohexyl)acetate
SMILESCSC1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24O2S/c1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10/h10-11H,5-9H2,1-4H3
InChIKeyCIKVAXGHNXSNQW-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
[1,1,1,3,3,3-Hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
CID 170396336
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
2,4-Bis(methylthio)cyclohexanecarboxylic acid, methyl ester
CID 556596
Methylthio-(3-oxocyclohexyl)acetic acid, methyl ester
CID 577605
tert-butyl 2-[(2S,6S)-6-methylthian-2-yl]acetate
CID 10561471
Methyl 4-[(methylthio)methyl]cyclohexanecarboxylate
CID 21086209
2-Cyclohexylpropan-2-yl 3-methylsulfanylpropanoate
CID 57977201
Methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
CID 59403235
2-Methylsulfanylethyl cyclohexanecarboxylate
CID 78790503
2-Cyclohexyl-2-methylsulfanylacetic acid
CID 82931947
3-[1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxycyclohexyl]propanoic acid
CID 88137185

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate?
The IUPAC name of tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate (CID 157115292) is tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate?
The canonical SMILES for tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate is CSC1CCC(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate?
The InChIKey is CIKVAXGHNXSNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate?
tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate has a molecular weight of 244.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate is sourced from PubChem (CID 157115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).