methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate

C14H24O3S — CID 15035411

IUPACmethyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSC1CCCCC1
InChIInChI=1S/C14H24O3S/c1-14(2,13(16)17-3)9-11(15)10-18-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3
InChIKeyRJKXLZODSMZQBW-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.21
Rot. Bonds6

About methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate

methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate (PubChem CID 15035411) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate
PubChem CID15035411
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Namemethyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate
SMILESCOC(=O)C(C)(C)CC(=O)CSC1CCCCC1
InChIInChI=1S/C14H24O3S/c1-14(2,13(16)17-3)9-11(15)10-18-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3
InChIKeyRJKXLZODSMZQBW-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate (CID 15035411) is methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate is COC(=O)C(C)(C)CC(=O)CSC1CCCCC1.
What is the InChIKey of methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate?
The InChIKey is RJKXLZODSMZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-14(2,13(16)17-3)9-11(15)10-18-12-7-5-4-6-8-12/h12H,4-10H2,1-3H3.
What are the key properties of methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate?
methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate has a molecular weight of 272.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 15035411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).