2-methoxybutyl 3-sulfanylpropanoate

C8H16O3S — CID 71328180

IUPAC2-methoxybutyl 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)OC
InChIInChI=1S/C8H16O3S/c1-3-7(10-2)6-11-8(9)4-5-12/h7,12H,3-6H2,1-2H3
InChIKeyZBLYSTIVGHMGHN-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.27
Rot. Bonds6

About 2-methoxybutyl 3-sulfanylpropanoate

2-methoxybutyl 3-sulfanylpropanoate (PubChem CID 71328180) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-methoxybutyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-methoxybutyl 3-sulfanylpropanoate
PubChem CID71328180
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-methoxybutyl 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)OC
InChIInChI=1S/C8H16O3S/c1-3-7(10-2)6-11-8(9)4-5-12/h7,12H,3-6H2,1-2H3
InChIKeyZBLYSTIVGHMGHN-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybutyl 3-sulfanylpropanoate?
The IUPAC name of 2-methoxybutyl 3-sulfanylpropanoate (CID 71328180) is 2-methoxybutyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-methoxybutyl 3-sulfanylpropanoate?
The canonical SMILES for 2-methoxybutyl 3-sulfanylpropanoate is CCC(COC(=O)CCS)OC.
What is the InChIKey of 2-methoxybutyl 3-sulfanylpropanoate?
The InChIKey is ZBLYSTIVGHMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-7(10-2)6-11-8(9)4-5-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-methoxybutyl 3-sulfanylpropanoate?
2-methoxybutyl 3-sulfanylpropanoate has a molecular weight of 192.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutyl 3-sulfanylpropanoate is sourced from PubChem (CID 71328180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).