ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate

C12H24O3S — CID 22151578

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

About ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate

ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate (PubChem CID 22151578) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate
PubChem CID22151578
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nameethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)SCCCCCO
InChIInChI=1S/C12H24O3S/c1-4-15-11(14)10-12(2,3)16-9-7-5-6-8-13/h13H,4-10H2,1-3H3
InChIKeyMWYSYKAOIRNRJA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate?
The IUPAC name of ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate (CID 22151578) is ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate is CCOC(=O)CC(C)(C)SCCCCCO.
What is the InChIKey of ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate?
The InChIKey is MWYSYKAOIRNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-15-11(14)10-12(2,3)16-9-7-5-6-8-13/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate?
ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate 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 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 22151578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).