ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate

C11H22O3S — CID 14536797

IUPACethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CCSCCO
InChIInChI=1S/C11H22O3S/c1-4-14-10(13)9-11(2,3)5-7-15-8-6-12/h12H,4-9H2,1-3H3
InChIKeyIROKELPPSXFZSM-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.08
Rot. Bonds8

About ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate

ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate (PubChem CID 14536797) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate
PubChem CID14536797
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Nameethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CCSCCO
InChIInChI=1S/C11H22O3S/c1-4-14-10(13)9-11(2,3)5-7-15-8-6-12/h12H,4-9H2,1-3H3
InChIKeyIROKELPPSXFZSM-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate?
The IUPAC name of ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate (CID 14536797) is ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate is CCOC(=O)CC(C)(C)CCSCCO.
What is the InChIKey of ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate?
The InChIKey is IROKELPPSXFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-14-10(13)9-11(2,3)5-7-15-8-6-12/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate?
ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate has a molecular weight of 234.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxyethylsulfanyl)-3,3-dimethylpentanoate is sourced from PubChem (CID 14536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).