2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate

C13H16O4S — CID 141375174

IUPAC2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCCS)cc1
InChIInChI=1S/C13H16O4S/c1-16-11-4-2-10(3-5-11)12(14)6-7-13(15)17-8-9-18/h2-5,18H,6-9H2,1H3
InChIKeyNFNTZIKUIRWYIU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.13
Rot. Bonds7

About 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate

2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 141375174) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID141375174
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCCS)cc1
InChIInChI=1S/C13H16O4S/c1-16-11-4-2-10(3-5-11)12(14)6-7-13(15)17-8-9-18/h2-5,18H,6-9H2,1H3
InChIKeyNFNTZIKUIRWYIU-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
1-(4-methoxyphenyl)nonan-1-one
CID 3628625

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate (CID 141375174) is 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)CCC(=O)OCCS)cc1.
What is the InChIKey of 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is NFNTZIKUIRWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-11-4-2-10(3-5-11)12(14)6-7-13(15)17-8-9-18/h2-5,18H,6-9H2,1H3.
What are the key properties of 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate?
2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 268.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 141375174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).