methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate

C7H14O3S — CID 43617349

IUPACmethyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCO
InChIInChI=1S/C7H14O3S/c1-6(7(9)10-2)5-11-4-3-8/h6,8H,3-5H2,1-2H3
InChIKeyXAFXZVSBSOVWPK-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.52
Rot. Bonds5

About methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate

methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate (PubChem CID 43617349) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
PubChem CID43617349
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namemethyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCO
InChIInChI=1S/C7H14O3S/c1-6(7(9)10-2)5-11-4-3-8/h6,8H,3-5H2,1-2H3
InChIKeyXAFXZVSBSOVWPK-UHFFFAOYSA-N
XLogP0.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.52
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-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate (CID 43617349) is methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate is COC(=O)C(C)CSCCO.
What is the InChIKey of methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The InChIKey is XAFXZVSBSOVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(7(9)10-2)5-11-4-3-8/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 43617349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).