3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate

C22H22O6S2 — CID 59163538

IUPAC3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate
SMILESCSc1ccc(C(=O)C(=O)OC(C)C(C)OC(=O)C(=O)c2ccc(CS)cc2)cc1
InChIInChI=1S/C22H22O6S2/c1-13(27-21(25)19(23)16-6-4-15(12-29)5-7-16)14(2)28-22(26)20(24)17-8-10-18(30-3)11-9-17/h4-11,13-14,29H,12H2,1-3H3
InChIKeyRVAAMFMBZYHKQG-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.77
Rot. Bonds9

About 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate

3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate (PubChem CID 59163538) has the molecular formula C22H22O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate.

Molecular Properties

Compound Name3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate
PubChem CID59163538
Molecular FormulaC22H22O6S2
Molecular Weight446.55 g/mol
Exact Mass446.09
IUPAC Name3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate
SMILESCSc1ccc(C(=O)C(=O)OC(C)C(C)OC(=O)C(=O)c2ccc(CS)cc2)cc1
InChIInChI=1S/C22H22O6S2/c1-13(27-21(25)19(23)16-6-4-15(12-29)5-7-16)14(2)28-22(26)20(24)17-8-10-18(30-3)11-9-17/h4-11,13-14,29H,12H2,1-3H3
InChIKeyRVAAMFMBZYHKQG-UHFFFAOYSA-N
XLogP3.77
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl)methanethiol
CID 14625012
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
2-(4-methylpentan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 43799096
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate
CID 87879504
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate?
The IUPAC name of 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate (CID 59163538) is 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate.
What is the SMILES notation for 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate?
The canonical SMILES for 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate is CSc1ccc(C(=O)C(=O)OC(C)C(C)OC(=O)C(=O)c2ccc(CS)cc2)cc1.
What is the InChIKey of 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate?
The InChIKey is RVAAMFMBZYHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S2/c1-13(27-21(25)19(23)16-6-4-15(12-29)5-7-16)14(2)28-22(26)20(24)17-8-10-18(30-3)11-9-17/h4-11,13-14,29H,12H2,1-3H3.
What are the key properties of 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate?
3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate has a molecular weight of 446.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate is sourced from PubChem (CID 59163538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).