cyclohexyl 2-tert-butylsulfanylacetate

C12H22O2S — CID 78840380

IUPACcyclohexyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OC1CCCCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)14-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyUGDQXJLTRWUERY-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.39
Rot. Bonds3

About cyclohexyl 2-tert-butylsulfanylacetate

cyclohexyl 2-tert-butylsulfanylacetate (PubChem CID 78840380) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is cyclohexyl 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-tert-butylsulfanylacetate
PubChem CID78840380
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namecyclohexyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OC1CCCCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)14-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyUGDQXJLTRWUERY-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
CID 154117356
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002192
dicyclohexyl pentanedioate
CID 15593941
copper;cyclohexyl butanoate
CID 67654151
cyclohexyl 2-methoxysulfonylacetate
CID 90222359
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cycloheptyl 6-amino-4,4-dimethylhexanoate
CID 65285477
potassium;cyclohexyl butanoate;hydride
CID 174359508
magnesium;cyclohexyl butanoate;hydride
CID 174620917
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclopentyl 2-(cyanomethylsulfanyl)acetate
CID 82531809

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-tert-butylsulfanylacetate?
The IUPAC name of cyclohexyl 2-tert-butylsulfanylacetate (CID 78840380) is cyclohexyl 2-tert-butylsulfanylacetate.
What is the SMILES notation for cyclohexyl 2-tert-butylsulfanylacetate?
The canonical SMILES for cyclohexyl 2-tert-butylsulfanylacetate is CC(C)(C)SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-tert-butylsulfanylacetate?
The InChIKey is UGDQXJLTRWUERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)14-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3.
What are the key properties of cyclohexyl 2-tert-butylsulfanylacetate?
cyclohexyl 2-tert-butylsulfanylacetate has a molecular weight of 230.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-tert-butylsulfanylacetate is sourced from PubChem (CID 78840380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).