(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate

C12H10O4S — CID 69046277

IUPAC(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)OC(=O)CS2
InChIInChI=1S/C12H10O4S/c1-7(2)12(14)15-8-3-4-10-9(5-8)16-11(13)6-17-10/h3-5H,1,6H2,2H3
InChIKeyDZNJYZKPTZPWHD-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.18
Rot. Bonds2

About (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate

(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate (PubChem CID 69046277) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
PubChem CID69046277
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Name(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)OC(=O)CS2
InChIInChI=1S/C12H10O4S/c1-7(2)12(14)15-8-3-4-10-9(5-8)16-11(13)6-17-10/h3-5H,1,6H2,2H3
InChIKeyDZNJYZKPTZPWHD-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[16-(2-methylprop-2-enoyloxy)-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] 2-methylprop-2-enoate
CID 58991515
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
CID 151190434
(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
CID 163852622
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 147925089
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate (CID 69046277) is (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)CS2.
What is the InChIKey of (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate?
The InChIKey is DZNJYZKPTZPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-7(2)12(14)15-8-3-4-10-9(5-8)16-11(13)6-17-10/h3-5H,1,6H2,2H3.
What are the key properties of (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate?
(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate has a molecular weight of 250.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 69046277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).