3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid

C8H14O4S — CID 43377714

IUPAC3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
SMILESCOC(=O)CCCSCCC(=O)O
InChIInChI=1S/C8H14O4S/c1-12-8(11)3-2-5-13-6-4-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeySDFMRLCZEHAVLJ-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.15
Rot. Bonds7

About 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid

3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid (PubChem CID 43377714) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
PubChem CID43377714
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
SMILESCOC(=O)CCCSCCC(=O)O
InChIInChI=1S/C8H14O4S/c1-12-8(11)3-2-5-13-6-4-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeySDFMRLCZEHAVLJ-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.15
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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Related Compounds

methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
methyl 3-octadecylsulfanylpropanoate
CID 13036424
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid (CID 43377714) is 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid is COC(=O)CCCSCCC(=O)O.
What is the InChIKey of 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid?
The InChIKey is SDFMRLCZEHAVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-12-8(11)3-2-5-13-6-4-7(9)10/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid?
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid is sourced from PubChem (CID 43377714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).