ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate

C12H24O3S — CID 22151549

IUPACethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCCCCO
InChIInChI=1S/C12H24O3S/c1-4-15-11(14)12(2,3)16-10-8-6-5-7-9-13/h13H,4-10H2,1-3H3
InChIKeyBYBXERPGDWQHDT-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.61
Rot. Bonds9

About ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate

ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate (PubChem CID 22151549) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
PubChem CID22151549
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCCCCCCO
InChIInChI=1S/C12H24O3S/c1-4-15-11(14)12(2,3)16-10-8-6-5-7-9-13/h13H,4-10H2,1-3H3
InChIKeyBYBXERPGDWQHDT-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-hydroxyhexylsulfanyl)-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-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate (CID 22151549) is ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)SCCCCCCO.
What is the InChIKey of ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
The InChIKey is BYBXERPGDWQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-15-11(14)12(2,3)16-10-8-6-5-7-9-13/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate?
ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate has a molecular weight of 248.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 22151549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).