(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one

C24H12O2S2 — CID 3000710

IUPAC(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C2\Sc3ccc4ccccc4c3C2=O)Sc2ccc3ccccc3c21
InChIInChI=1S/C24H12O2S2/c25-21-19-15-7-3-1-5-13(15)9-11-17(19)27-23(21)24-22(26)20-16-8-4-2-6-14(16)10-12-18(20)28-24/h1-12H/b24-23+
InChIKeyRNJIWICOCATEFH-WCWDXBQESA-N
MW396.49 g/mol
LogP6.48
Rot. Bonds

About (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one

(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one (PubChem CID 3000710) has the molecular formula C24H12O2S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one.

Molecular Properties

Compound Name(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one
PubChem CID3000710
Molecular FormulaC24H12O2S2
Molecular Weight396.49 g/mol
Exact Mass396.03
IUPAC Name(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one
SMILESO=C1/C(=C2\Sc3ccc4ccccc4c3C2=O)Sc2ccc3ccccc3c21
InChIInChI=1S/C24H12O2S2/c25-21-19-15-7-3-1-5-13(15)9-11-17(19)27-23(21)24-22(26)20-16-8-4-2-6-14(16)10-12-18(20)28-24/h1-12H/b24-23+
InChIKeyRNJIWICOCATEFH-WCWDXBQESA-N
XLogP6.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
9,10-Anthracenedione, 1-(phenylthio)-
CID 25905
2-(7-Oxo-7H-benz(DE)anthracen-3-ylthio)acetic acid
CID 50603
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
1-Benzothiophen-2-yl(naphthalen-1-yl)methanone
CID 64428131
2H-Naphtho[1,8-bc]thiophen-2-one
CID 604195
Anthraquinone, 2-(phenylthio)-
CID 25906
2-phenyl-4H-benzo[h]thiochromen-4-one
CID 830498
(2E)-2-(thien-2-ylmethylene)naphtho[2,1-b]thiophen-1(2H)-one
CID 12004806
2-(2-Fluorophenyl)benzo[h]thiochromen-4-one
CID 155552491
2,3-Dihydro-benzo[f]thiochromen-1-one
CID 686253
Naphtho[2,1-b]thiophen-1(2H)-one, 2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)-
CID 77608

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one?
The IUPAC name of (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one (CID 3000710) is (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one.
What is the SMILES notation for (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one?
The canonical SMILES for (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one is O=C1/C(=C2\Sc3ccc4ccccc4c3C2=O)Sc2ccc3ccccc3c21.
What is the InChIKey of (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one?
The InChIKey is RNJIWICOCATEFH-WCWDXBQESA-N. The full InChI is InChI=1S/C24H12O2S2/c25-21-19-15-7-3-1-5-13(15)9-11-17(19)27-23(21)24-22(26)20-16-8-4-2-6-14(16)10-12-18(20)28-24/h1-12H/b24-23+.
What are the key properties of (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one?
(2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one has a molecular weight of 396.49 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one is sourced from PubChem (CID 3000710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).