methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate

C11H22O3S — CID 59498786

IUPACmethyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCCCCCO
InChIInChI=1S/C11H22O3S/c1-11(2,10(13)14-3)9-15-8-6-4-5-7-12/h12H,4-9H2,1-3H3
InChIKeyQVMBEBVXGLFHBU-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.08
Rot. Bonds8

About methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate

methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 59498786) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate
PubChem CID59498786
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCCCCCO
InChIInChI=1S/C11H22O3S/c1-11(2,10(13)14-3)9-15-8-6-4-5-7-12/h12H,4-9H2,1-3H3
InChIKeyQVMBEBVXGLFHBU-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 methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate (CID 59498786) is methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSCCCCCO.
What is the InChIKey of methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is QVMBEBVXGLFHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-11(2,10(13)14-3)9-15-8-6-4-5-7-12/h12H,4-9H2,1-3H3.
What are the key properties of methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate?
methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate 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 methyl 3-(5-hydroxypentylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 59498786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).