(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione

C14H24O2S — CID 134891964

IUPAC(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione
SMILESCS/C(=C/C(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H24O2S/c1-13(2,3)11(15)8-10(17-7)9-12(16)14(4,5)6/h8H,9H2,1-7H3/b10-8+
InChIKeyGAOBLWPRRZXHBQ-CSKARUKUSA-N
MW256.41 g/mol
LogP3.85
Rot. Bonds4

About (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione

(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione (PubChem CID 134891964) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione.

Molecular Properties

Compound Name(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione
PubChem CID134891964
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione
SMILESCS/C(=C/C(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H24O2S/c1-13(2,3)11(15)8-10(17-7)9-12(16)14(4,5)6/h8H,9H2,1-7H3/b10-8+
InChIKeyGAOBLWPRRZXHBQ-CSKARUKUSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.85
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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Related Compounds

2,4,6-Trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11830368
1-(5-Tert-butyl-2,5-dihydrothiophen-2-yl)-2,2-dimethylpropan-1-one
CID 12513621
2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one
CID 86028767
3(2H)-Thiophenone, 2-(1,1-dimethylethyl)-5-methyl-
CID 143483
4,4-Dimethyl-2-(2-oxopropylsulfanyl)cyclopent-2-en-1-one
CID 341838
3,4-Dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10040629
(Z)-5-methyl-4-methylsulfanylhept-3-en-2-one
CID 13507693
(E)-5-methyl-4-methylsulfanylhept-3-en-2-one
CID 13507694
(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
CID 15314657
(Z)-2-methyl-5-methylsulfanylnon-4-en-3-one
CID 21720804
(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
CID 23535039
6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one
CID 66804560

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione?
The IUPAC name of (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione (CID 134891964) is (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione.
What is the SMILES notation for (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione?
The canonical SMILES for (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione is CS/C(=C/C(=O)C(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione?
The InChIKey is GAOBLWPRRZXHBQ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H24O2S/c1-13(2,3)11(15)8-10(17-7)9-12(16)14(4,5)6/h8H,9H2,1-7H3/b10-8+.
What are the key properties of (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione?
(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione has a molecular weight of 256.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione is sourced from PubChem (CID 134891964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).