(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid

C8H12O3S — CID 89261949

IUPAC(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid
SMILESC/C(=C\C1CSCCO1)C(=O)O
InChIInChI=1S/C8H12O3S/c1-6(8(9)10)4-7-5-12-3-2-11-7/h4,7H,2-3,5H2,1H3,(H,9,10)/b6-4+
InChIKeyCYALINPLZVJEJS-GQCTYLIASA-N
MW188.25 g/mol
LogP1.15
Rot. Bonds2

About (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid

(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid (PubChem CID 89261949) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid
PubChem CID89261949
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid
SMILESC/C(=C\C1CSCCO1)C(=O)O
InChIInChI=1S/C8H12O3S/c1-6(8(9)10)4-7-5-12-3-2-11-7/h4,7H,2-3,5H2,1H3,(H,9,10)/b6-4+
InChIKeyCYALINPLZVJEJS-GQCTYLIASA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid (CID 89261949) is (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid is C/C(=C\C1CSCCO1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid?
The InChIKey is CYALINPLZVJEJS-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3S/c1-6(8(9)10)4-7-5-12-3-2-11-7/h4,7H,2-3,5H2,1H3,(H,9,10)/b6-4+.
What are the key properties of (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid?
(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid has a molecular weight of 188.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid is sourced from PubChem (CID 89261949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).