cyclohexyl 2-methyl-2-propylsulfanylpropanoate

C13H24O2S — CID 71197460

IUPACcyclohexyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCSC(C)(C)C(=O)OC1CCCCC1
InChIInChI=1S/C13H24O2S/c1-4-10-16-13(2,3)12(14)15-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3
InChIKeyCUNDDWFYDBVJMJ-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.78
Rot. Bonds5

About cyclohexyl 2-methyl-2-propylsulfanylpropanoate

cyclohexyl 2-methyl-2-propylsulfanylpropanoate (PubChem CID 71197460) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is cyclohexyl 2-methyl-2-propylsulfanylpropanoate.

Molecular Properties

Compound Namecyclohexyl 2-methyl-2-propylsulfanylpropanoate
PubChem CID71197460
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Namecyclohexyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCSC(C)(C)C(=O)OC1CCCCC1
InChIInChI=1S/C13H24O2S/c1-4-10-16-13(2,3)12(14)15-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3
InChIKeyCUNDDWFYDBVJMJ-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methyl-2-propylsulfanylpropanoate?
The IUPAC name of cyclohexyl 2-methyl-2-propylsulfanylpropanoate (CID 71197460) is cyclohexyl 2-methyl-2-propylsulfanylpropanoate.
What is the SMILES notation for cyclohexyl 2-methyl-2-propylsulfanylpropanoate?
The canonical SMILES for cyclohexyl 2-methyl-2-propylsulfanylpropanoate is CCCSC(C)(C)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-methyl-2-propylsulfanylpropanoate?
The InChIKey is CUNDDWFYDBVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-10-16-13(2,3)12(14)15-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3.
What are the key properties of cyclohexyl 2-methyl-2-propylsulfanylpropanoate?
cyclohexyl 2-methyl-2-propylsulfanylpropanoate has a molecular weight of 244.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methyl-2-propylsulfanylpropanoate is sourced from PubChem (CID 71197460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).