(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate

C7H10O4S — CID 168830574

IUPAC(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate
SMILESCC(C)S/C(=C/C(=O)[O-])C(=O)[OH2+]
InChIInChI=1S/C7H10O4S/c1-4(2)12-5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3+
InChIKeyBOBPJWIBXUOAGY-HWKANZROSA-N
MW190.22 g/mol
LogP-0.99
Rot. Bonds4

About (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate

(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate (PubChem CID 168830574) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate
PubChem CID168830574
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate
SMILESCC(C)S/C(=C/C(=O)[O-])C(=O)[OH2+]
InChIInChI=1S/C7H10O4S/c1-4(2)12-5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3+
InChIKeyBOBPJWIBXUOAGY-HWKANZROSA-N
XLogP-0.99
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-amino-5-fluoro-4,4-bis(1-fluoroethyl)hex-2-enoate
CID 18465959
(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
CID 158921727
magnesium bis(3-methylbut-2-enoate)
CID 140862404
(Z)-N-cyclopropyl-4-methyl-2-propan-2-ylsulfanylpent-2-enamide
CID 129039558
S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
CID 21160498
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
bis((Z)-3-chlorobut-2-enoate);mercury(2+)
CID 22603930
acetyloxidanium acetate
CID 158217679
sodium;oxaldehydate;sulfanediol
CID 129165189
(3Z)-5-methyl-3-propan-2-ylsulfanylhexa-1,3-dien-2-amine
CID 166860240
S-propan-2-yl N-aminocarbamothioate
CID 88822344
2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate?
The IUPAC name of (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate (CID 168830574) is (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate?
The canonical SMILES for (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate is CC(C)S/C(=C/C(=O)[O-])C(=O)[OH2+].
What is the InChIKey of (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate?
The InChIKey is BOBPJWIBXUOAGY-HWKANZROSA-N. The full InChI is InChI=1S/C7H10O4S/c1-4(2)12-5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3+.
What are the key properties of (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate?
(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate has a molecular weight of 190.22 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate is sourced from PubChem (CID 168830574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).