2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate

C12H12O3S — CID 58571595

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CSc2ccccc2O1
InChIInChI=1S/C12H12O3S/c1-8(2)12(13)15-11-7-16-10-6-4-3-5-9(10)14-11/h3-6,11H,1,7H2,2H3
InChIKeyUQUSHHMNMVNHJE-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.62
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate

2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate (PubChem CID 58571595) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate
PubChem CID58571595
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CSc2ccccc2O1
InChIInChI=1S/C12H12O3S/c1-8(2)12(13)15-11-7-16-10-6-4-3-5-9(10)14-11/h3-6,11H,1,7H2,2H3
InChIKeyUQUSHHMNMVNHJE-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate (CID 58571595) is 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CSc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate?
The InChIKey is UQUSHHMNMVNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-8(2)12(13)15-11-7-16-10-6-4-3-5-9(10)14-11/h3-6,11H,1,7H2,2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate?
2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate has a molecular weight of 236.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58571595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).