ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate

C18H18O3S2 — CID 11221720

IUPACethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C18H18O3S2/c1-3-21-17(20)18(14(2)19,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyVANHACQSDZEQDV-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.42
Rot. Bonds7

About ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate

ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate (PubChem CID 11221720) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate
PubChem CID11221720
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Nameethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C18H18O3S2/c1-3-21-17(20)18(14(2)19,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyVANHACQSDZEQDV-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate?
The IUPAC name of ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate (CID 11221720) is ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate is CCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate?
The InChIKey is VANHACQSDZEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-3-21-17(20)18(14(2)19,22-15-10-6-4-7-11-15)23-16-12-8-5-9-13-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate?
ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate has a molecular weight of 346.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2,2-bis(phenylsulfanyl)butanoate is sourced from PubChem (CID 11221720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).