ethane;2-methylidene-1-benzothiophen-3-one

C11H12OS — CID 91303028

IUPACethane;2-methylidene-1-benzothiophen-3-one
SMILESC=C1Sc2ccccc2C1=O.CC
InChIInChI=1S/C9H6OS.C2H6/c1-6-9(10)7-4-2-3-5-8(7)11-6;1-2/h2-5H,1H2;1-2H3
InChIKeyIKTODCIXKGFKGO-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.51
Rot. Bonds

About ethane;2-methylidene-1-benzothiophen-3-one

ethane;2-methylidene-1-benzothiophen-3-one (PubChem CID 91303028) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is ethane;2-methylidene-1-benzothiophen-3-one.

Molecular Properties

Compound Nameethane;2-methylidene-1-benzothiophen-3-one
PubChem CID91303028
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Nameethane;2-methylidene-1-benzothiophen-3-one
SMILESC=C1Sc2ccccc2C1=O.CC
InChIInChI=1S/C9H6OS.C2H6/c1-6-9(10)7-4-2-3-5-8(7)11-6;1-2/h2-5H,1H2;1-2H3
InChIKeyIKTODCIXKGFKGO-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(1-phenylethylidene)-1-benzothiophen-3-one
CID 10682252
2,2-dimethyl-3-methylidenethiochromen-4-one
CID 10560141
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
(3Z)-3-(3-oxo-1-benzothiophen-2-ylidene)-2-benzothiophen-1-one
CID 102187193
(5Z)-5-(3-oxo-1-benzothiophen-2-ylidene)furan-2-one
CID 50901765
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
(2Z)-4,7-dimethyl-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 3034868
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148
(2Z)-1,1-diethoxy-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 139913803
ethane;bis(fluoren-9-one);methanol
CID 162250310
6-chloro-6H-benzo[b][1]benzothiepin-5-one
CID 69155112

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidene-1-benzothiophen-3-one?
The IUPAC name of ethane;2-methylidene-1-benzothiophen-3-one (CID 91303028) is ethane;2-methylidene-1-benzothiophen-3-one.
What is the SMILES notation for ethane;2-methylidene-1-benzothiophen-3-one?
The canonical SMILES for ethane;2-methylidene-1-benzothiophen-3-one is C=C1Sc2ccccc2C1=O.CC.
What is the InChIKey of ethane;2-methylidene-1-benzothiophen-3-one?
The InChIKey is IKTODCIXKGFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS.C2H6/c1-6-9(10)7-4-2-3-5-8(7)11-6;1-2/h2-5H,1H2;1-2H3.
What are the key properties of ethane;2-methylidene-1-benzothiophen-3-one?
ethane;2-methylidene-1-benzothiophen-3-one has a molecular weight of 192.28 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidene-1-benzothiophen-3-one is sourced from PubChem (CID 91303028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).