ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate

C14H18O3S — CID 66323173

IUPACethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C14H18O3S/c1-3-17-14(16)8-7-12(15)10-18-13-6-4-5-11(2)9-13/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyWXXQUCYNIVTEDY-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.00
Rot. Bonds7

About ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate

ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate (PubChem CID 66323173) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
PubChem CID66323173
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C14H18O3S/c1-3-17-14(16)8-7-12(15)10-18-13-6-4-5-11(2)9-13/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyWXXQUCYNIVTEDY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate (CID 66323173) is ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate is CCOC(=O)CCC(=O)CSc1cccc(C)c1.
What is the InChIKey of ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate?
The InChIKey is WXXQUCYNIVTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-17-14(16)8-7-12(15)10-18-13-6-4-5-11(2)9-13/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate?
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate is sourced from PubChem (CID 66323173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).