(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid

C8H14O4S — CID 87484612

IUPAC(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)S(=O)(=O)CC
InChIInChI=1S/C8H14O4S/c1-4-7(6(3)8(9)10)13(11,12)5-2/h4-5H2,1-3H3,(H,9,10)/b7-6+
InChIKeyHRFCVHYXIBFEND-VOTSOKGWSA-N
MW206.26 g/mol
LogP1.19
Rot. Bonds4

About (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid

(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid (PubChem CID 87484612) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
PubChem CID87484612
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)S(=O)(=O)CC
InChIInChI=1S/C8H14O4S/c1-4-7(6(3)8(9)10)13(11,12)5-2/h4-5H2,1-3H3,(H,9,10)/b7-6+
InChIKeyHRFCVHYXIBFEND-VOTSOKGWSA-N
XLogP1.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
acetic acid;methanesulfonic acid;propanoic acid
CID 87710299
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid
CID 88606518
(E)-3-ethylsulfonylpent-3-en-2-one
CID 59172310
(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one
CID 15571015
dilithium;propanoic acid;dicarbamothioate
CID 173417261
(E)-2-hydroxy-3-methylpent-2-enoic acid
CID 23161417

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid?
The IUPAC name of (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid (CID 87484612) is (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid is CC/C(=C(/C)C(=O)O)S(=O)(=O)CC.
What is the InChIKey of (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid?
The InChIKey is HRFCVHYXIBFEND-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-7(6(3)8(9)10)13(11,12)5-2/h4-5H2,1-3H3,(H,9,10)/b7-6+.
What are the key properties of (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid?
(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfonyl-2-methylpent-2-enoic acid is sourced from PubChem (CID 87484612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).