methyl 5-benzylsulfanyl-4-oxohexanoate

C14H18O3S — CID 13296875

IUPACmethyl 5-benzylsulfanyl-4-oxohexanoate
SMILESCOC(=O)CCC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMVMPVHCIJFOJCY-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.83
Rot. Bonds7

About methyl 5-benzylsulfanyl-4-oxohexanoate

methyl 5-benzylsulfanyl-4-oxohexanoate (PubChem CID 13296875) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 5-benzylsulfanyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 5-benzylsulfanyl-4-oxohexanoate
PubChem CID13296875
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 5-benzylsulfanyl-4-oxohexanoate
SMILESCOC(=O)CCC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyMVMPVHCIJFOJCY-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(benzylthio)propionate
CID 220052
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891
Methyl (benzylthio)acetate
CID 562502
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
(R)-2-Acetylthio-3-phenylpropionic Acid
CID 9813292
1-(Methoxycarbonyl)ethyl benzodithioate
CID 86274493
2-Acetylthio-3-phenylpropanoic acid
CID 10751616
3-(Benzylsulfanyl)-3-methylbutanoic acid
CID 14969982
2,2-Dimethyl-4-phenyl-1,3-oxathiolan-5-one
CID 10856701
ethyl 1-benzyl-1,3-dioxo-5,6-dihydro-4H-thiopyran-2-carboxylate
CID 14176850
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzylsulfanyl-4-oxohexanoate?
The IUPAC name of methyl 5-benzylsulfanyl-4-oxohexanoate (CID 13296875) is methyl 5-benzylsulfanyl-4-oxohexanoate.
What is the SMILES notation for methyl 5-benzylsulfanyl-4-oxohexanoate?
The canonical SMILES for methyl 5-benzylsulfanyl-4-oxohexanoate is COC(=O)CCC(=O)C(C)SCc1ccccc1.
What is the InChIKey of methyl 5-benzylsulfanyl-4-oxohexanoate?
The InChIKey is MVMPVHCIJFOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(13(15)8-9-14(16)17-2)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of methyl 5-benzylsulfanyl-4-oxohexanoate?
methyl 5-benzylsulfanyl-4-oxohexanoate has a molecular weight of 266.36 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzylsulfanyl-4-oxohexanoate is sourced from PubChem (CID 13296875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).