methyl 5-phenylsulfanylpentanoate

C12H16O2S — CID 12718410

IUPACmethyl 5-phenylsulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-14-12(13)9-5-6-10-15-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyQDOMFHJBMLJAPR-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.12
Rot. Bonds6

About methyl 5-phenylsulfanylpentanoate

methyl 5-phenylsulfanylpentanoate (PubChem CID 12718410) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is methyl 5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-phenylsulfanylpentanoate
PubChem CID12718410
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Namemethyl 5-phenylsulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-14-12(13)9-5-6-10-15-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyQDOMFHJBMLJAPR-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenylsulfanylpentanoate?
The IUPAC name of methyl 5-phenylsulfanylpentanoate (CID 12718410) is methyl 5-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 5-phenylsulfanylpentanoate?
The canonical SMILES for methyl 5-phenylsulfanylpentanoate is COC(=O)CCCCSc1ccccc1.
What is the InChIKey of methyl 5-phenylsulfanylpentanoate?
The InChIKey is QDOMFHJBMLJAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-14-12(13)9-5-6-10-15-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of methyl 5-phenylsulfanylpentanoate?
methyl 5-phenylsulfanylpentanoate has a molecular weight of 224.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenylsulfanylpentanoate is sourced from PubChem (CID 12718410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).