benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate

C18H22O4S — CID 14477539

IUPACbenzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(SC2CCCCC2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H22O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2
InChIKeyLHGLYYRASBVQHW-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.83
Rot. Bonds5

About benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate

benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate (PubChem CID 14477539) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate
PubChem CID14477539
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Namebenzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(SC2CCCCC2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H22O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2
InChIKeyLHGLYYRASBVQHW-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate?
The IUPAC name of benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate (CID 14477539) is benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate is O=C1CCC(SC2CCCCC2)(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate?
The InChIKey is LHGLYYRASBVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2.
What are the key properties of benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate?
benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclohexylsulfanyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 14477539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).