methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate

C10H18O4S — CID 6452199

IUPACmethyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCCCC(=O)OC
InChIInChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3
InChIKeyUWLNIOIUTIBVPI-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.63
Rot. Bonds8

About methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate

methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate (PubChem CID 6452199) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate
PubChem CID6452199
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCCCC(=O)OC
InChIInChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3
InChIKeyUWLNIOIUTIBVPI-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate (CID 6452199) is methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate is COC(=O)CCCSCCCC(=O)OC.
What is the InChIKey of methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate?
The InChIKey is UWLNIOIUTIBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3.
What are the key properties of methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate?
methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxy-4-oxobutyl)sulfanylbutanoate is sourced from PubChem (CID 6452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).