(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione

C11H18O2S — CID 121222338

IUPAC(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione
SMILESCC(=O)/C(C)=C(/SC(C)(C)C)C(C)=O
InChIInChI=1S/C11H18O2S/c1-7(8(2)12)10(9(3)13)14-11(4,5)6/h1-6H3/b10-7+
InChIKeyRBWRGONHXAMYDR-JXMROGBWSA-N
MW214.33 g/mol
LogP2.97
Rot. Bonds3

About (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione

(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione (PubChem CID 121222338) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione
PubChem CID121222338
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione
SMILESCC(=O)/C(C)=C(/SC(C)(C)C)C(C)=O
InChIInChI=1S/C11H18O2S/c1-7(8(2)12)10(9(3)13)14-11(4,5)6/h1-6H3/b10-7+
InChIKeyRBWRGONHXAMYDR-JXMROGBWSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione?
The IUPAC name of (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione (CID 121222338) is (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione.
What is the SMILES notation for (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione?
The canonical SMILES for (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione is CC(=O)/C(C)=C(/SC(C)(C)C)C(C)=O.
What is the InChIKey of (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione?
The InChIKey is RBWRGONHXAMYDR-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O2S/c1-7(8(2)12)10(9(3)13)14-11(4,5)6/h1-6H3/b10-7+.
What are the key properties of (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione?
(E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione has a molecular weight of 214.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butylsulfanyl-4-methylhex-3-ene-2,5-dione is sourced from PubChem (CID 121222338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).