(3-methylphenyl) 3-ethylsulfanylpropanoate

C12H16O2S — CID 78886604

IUPAC(3-methylphenyl) 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPFFNOLBBLIOFNP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.04
Rot. Bonds5

About (3-methylphenyl) 3-ethylsulfanylpropanoate

(3-methylphenyl) 3-ethylsulfanylpropanoate (PubChem CID 78886604) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (3-methylphenyl) 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-ethylsulfanylpropanoate
PubChem CID78886604
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(3-methylphenyl) 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C12H16O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPFFNOLBBLIOFNP-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406365
(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-ethylsulfanylpropanoate?
The IUPAC name of (3-methylphenyl) 3-ethylsulfanylpropanoate (CID 78886604) is (3-methylphenyl) 3-ethylsulfanylpropanoate.
What is the SMILES notation for (3-methylphenyl) 3-ethylsulfanylpropanoate?
The canonical SMILES for (3-methylphenyl) 3-ethylsulfanylpropanoate is CCSCCC(=O)Oc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl) 3-ethylsulfanylpropanoate?
The InChIKey is PFFNOLBBLIOFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of (3-methylphenyl) 3-ethylsulfanylpropanoate?
(3-methylphenyl) 3-ethylsulfanylpropanoate has a molecular weight of 224.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-ethylsulfanylpropanoate is sourced from PubChem (CID 78886604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).