(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate

C12H22O3S — CID 126500073

IUPAC(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate
SMILESCCCC(C)(COC(=O)CC(C)=O)SCC
InChIInChI=1S/C12H22O3S/c1-5-7-12(4,16-6-2)9-15-11(14)8-10(3)13/h5-9H2,1-4H3
InChIKeyBDIOFHWRRRQFGK-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.82
Rot. Bonds8

About (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate

(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate (PubChem CID 126500073) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate
PubChem CID126500073
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate
SMILESCCCC(C)(COC(=O)CC(C)=O)SCC
InChIInChI=1S/C12H22O3S/c1-5-7-12(4,16-6-2)9-15-11(14)8-10(3)13/h5-9H2,1-4H3
InChIKeyBDIOFHWRRRQFGK-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate?
The IUPAC name of (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate (CID 126500073) is (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate.
What is the SMILES notation for (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate?
The canonical SMILES for (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate is CCCC(C)(COC(=O)CC(C)=O)SCC.
What is the InChIKey of (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate?
The InChIKey is BDIOFHWRRRQFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-7-12(4,16-6-2)9-15-11(14)8-10(3)13/h5-9H2,1-4H3.
What are the key properties of (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate?
(2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate has a molecular weight of 246.37 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-2-methylpentyl) 3-oxobutanoate is sourced from PubChem (CID 126500073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).