(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

C12H10O4S — CID 12067740

IUPAC(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCO/C=C/C=C1\C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10O4S/c1-16-8-4-7-11-12(13)9-5-2-3-6-10(9)17(11,14)15/h2-8H,1H3/b8-4+,11-7+
InChIKeyKBNDBEMNOWAZNN-RIALUSDFSA-N
MW250.28 g/mol
LogP1.70
Rot. Bonds2

About (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 12067740) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID12067740
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Name(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCO/C=C/C=C1\C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10O4S/c1-16-8-4-7-11-12(13)9-5-2-3-6-10(9)17(11,14)15/h2-8H,1H3/b8-4+,11-7+
InChIKeyKBNDBEMNOWAZNN-RIALUSDFSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10,10-dioxothioxanthen-9-one;ethane
CID 142164564
2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 91384916
1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
CID 91406597
1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium
CID 159946826
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
CID 117061012
(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
CID 20617930
(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid
CID 89289401
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
4-ethyl-10,10-dioxothioxanthen-9-one
CID 10564103
1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;methyl 3-[4-[1-(3-methoxy-3-oxoprop-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]prop-2-ynoate
CID 90846330

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 12067740) is (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is CO/C=C/C=C1\C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is KBNDBEMNOWAZNN-RIALUSDFSA-N. The full InChI is InChI=1S/C12H10O4S/c1-16-8-4-7-11-12(13)9-5-2-3-6-10(9)17(11,14)15/h2-8H,1H3/b8-4+,11-7+.
What are the key properties of (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 250.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 12067740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).