(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid

C8H12O4S — CID 168744875

IUPAC(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)OC(=O)CS
InChIInChI=1S/C8H12O4S/c1-8(2,4-3-6(9)10)12-7(11)5-13/h3-4,13H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeySBHWJBMGNIBSTL-ONEGZZNKSA-N
MW204.25 g/mol
LogP0.88
Rot. Bonds4

About (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid

(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid (PubChem CID 168744875) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
PubChem CID168744875
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)OC(=O)CS
InChIInChI=1S/C8H12O4S/c1-8(2,4-3-6(9)10)12-7(11)5-13/h3-4,13H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeySBHWJBMGNIBSTL-ONEGZZNKSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-methoxy-4-methylpent-2-enoic acid
CID 175756379
[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
CID 174060729
(E)-4-amino-4-methylpent-2-enoic acid
CID 23441306
(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid
CID 19881484
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
4,4,8,8-tetramethylundeca-2,9-dienedioic acid
CID 91417324
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
CID 167486900
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 163125157
4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid
CID 87098375

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid?
The IUPAC name of (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid (CID 168744875) is (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid.
What is the SMILES notation for (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid?
The canonical SMILES for (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid is CC(C)(/C=C/C(=O)O)OC(=O)CS.
What is the InChIKey of (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid?
The InChIKey is SBHWJBMGNIBSTL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2,4-3-6(9)10)12-7(11)5-13/h3-4,13H,5H2,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid?
(E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid has a molecular weight of 204.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-4-(2-sulfanylacetyl)oxypent-2-enoic acid is sourced from PubChem (CID 168744875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).