2-(2-sulfanylethoxy)ethyl 2-methylpropanoate

C8H16O3S — CID 121415381

IUPAC2-(2-sulfanylethoxy)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCS
InChIInChI=1S/C8H16O3S/c1-7(2)8(9)11-4-3-10-5-6-12/h7,12H,3-6H2,1-2H3
InChIKeyGSIAULGRWKWDFH-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.13
Rot. Bonds6

About 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate

2-(2-sulfanylethoxy)ethyl 2-methylpropanoate (PubChem CID 121415381) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-sulfanylethoxy)ethyl 2-methylpropanoate
PubChem CID121415381
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-(2-sulfanylethoxy)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCS
InChIInChI=1S/C8H16O3S/c1-7(2)8(9)11-4-3-10-5-6-12/h7,12H,3-6H2,1-2H3
InChIKeyGSIAULGRWKWDFH-UHFFFAOYSA-N
XLogP1.13
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate?
The IUPAC name of 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate (CID 121415381) is 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate is CC(C)C(=O)OCCOCCS.
What is the InChIKey of 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate?
The InChIKey is GSIAULGRWKWDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(2)8(9)11-4-3-10-5-6-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate?
2-(2-sulfanylethoxy)ethyl 2-methylpropanoate has a molecular weight of 192.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethoxy)ethyl 2-methylpropanoate is sourced from PubChem (CID 121415381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).