ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate

C14H18O3S — CID 122700293

IUPACethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)c1c(C)cccc1C
InChIInChI=1S/C14H18O3S/c1-4-17-12(15)8-9-18-14(16)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyVOGLEZXRZANPBQ-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.13
Rot. Bonds5

About ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate

ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate (PubChem CID 122700293) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate
PubChem CID122700293
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)c1c(C)cccc1C
InChIInChI=1S/C14H18O3S/c1-4-17-12(15)8-9-18-14(16)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyVOGLEZXRZANPBQ-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate (CID 122700293) is ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate is CCOC(=O)CCSC(=O)c1c(C)cccc1C.
What is the InChIKey of ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate?
The InChIKey is VOGLEZXRZANPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-17-12(15)8-9-18-14(16)13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate?
ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate has a molecular weight of 266.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate is sourced from PubChem (CID 122700293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).