ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate

C12H22O3S2 — CID 54138903

IUPACethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O
InChIInChI=1S/C12H22O3S2/c1-7-15-11(14)12(10(6)13,16-8(2)3)17-9(4)5/h8-9H,7H2,1-6H3
InChIKeyNZRRWSHKOZWMHT-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.12
Rot. Bonds7

About ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate

ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate (PubChem CID 54138903) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
PubChem CID54138903
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC Nameethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O
InChIInChI=1S/C12H22O3S2/c1-7-15-11(14)12(10(6)13,16-8(2)3)17-9(4)5/h8-9H,7H2,1-6H3
InChIKeyNZRRWSHKOZWMHT-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.12
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(propan-2-ylsulfanyl)butanoate?
The IUPAC name of ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate (CID 54138903) is ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate is CCOC(=O)C(SC(C)C)(SC(C)C)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
The InChIKey is NZRRWSHKOZWMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-7-15-11(14)12(10(6)13,16-8(2)3)17-9(4)5/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate?
ethyl 3-oxo-2,2-bis(propan-2-ylsulfanyl)butanoate has a molecular weight of 278.44 g/mol, XLogP of 3.12, 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(propan-2-ylsulfanyl)butanoate is sourced from PubChem (CID 54138903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).