(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium

C12H21O2S+ — CID 23535039

IUPAC(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
SMILESCC(=O)/C=C/C[S+](C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H21O2S/c1-10(13)7-6-8-15(5)9-11(14)12(2,3)4/h6-7H,8-9H2,1-5H3/q+1/b7-6+
InChIKeyLRVIBLDUUOSKSR-VOTSOKGWSA-N
MW229.36 g/mol
LogP1.99
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium

(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium (PubChem CID 23535039) has the molecular formula C12H21O2S+ and a molecular weight of 229.36 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
PubChem CID23535039
Molecular FormulaC12H21O2S+
Molecular Weight229.36 g/mol
Exact Mass229.13
IUPAC Name(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
SMILESCC(=O)/C=C/C[S+](C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H21O2S/c1-10(13)7-6-8-15(5)9-11(14)12(2,3)4/h6-7H,8-9H2,1-5H3/q+1/b7-6+
InChIKeyLRVIBLDUUOSKSR-VOTSOKGWSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,11E)-tetradeca-3,11-diene-2,13-dione
CID 24974321
(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
CID 177230632
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate
CID 158883051
(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
CID 157357622
(E)-hex-3-ene-2,5-dione
CID 5363639
(Z)-5-oxohex-3-enoic acid
CID 14088633
[(E)-4-oxopent-2-enyl]azanide;bis(rubidium(1+))
CID 156642113
(E)-6-methylhept-3-en-2-one
CID 5462986
gold;non-3-en-2-one
CID 159452579
6,6-dihydroxyhex-3-en-2-one
CID 91384953
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium?
The IUPAC name of (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium (CID 23535039) is (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium is CC(=O)/C=C/C[S+](C)CC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium?
The InChIKey is LRVIBLDUUOSKSR-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21O2S/c1-10(13)7-6-8-15(5)9-11(14)12(2,3)4/h6-7H,8-9H2,1-5H3/q+1/b7-6+.
What are the key properties of (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium?
(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium has a molecular weight of 229.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium is sourced from PubChem (CID 23535039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).