ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate

C11H22O3S — CID 22151572

IUPACethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCCCO
InChIInChI=1S/C11H22O3S/c1-4-14-10(13)11(2,3)15-9-7-5-6-8-12/h12H,4-9H2,1-3H3
InChIKeyNVLRXVTYWUDGMJ-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.22
Rot. Bonds8

About ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate

ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate (PubChem CID 22151572) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate
PubChem CID22151572
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCCCO
InChIInChI=1S/C11H22O3S/c1-4-14-10(13)11(2,3)15-9-7-5-6-8-12/h12H,4-9H2,1-3H3
InChIKeyNVLRXVTYWUDGMJ-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate (CID 22151572) is ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)SCCCCCO.
What is the InChIKey of ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate?
The InChIKey is NVLRXVTYWUDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-14-10(13)11(2,3)15-9-7-5-6-8-12/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate?
ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate has a molecular weight of 234.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 22151572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).