(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium

C13H12NO2S2+ — CID 134892101

IUPAC(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium
SMILESC[N+](C)=C1SC2C(=O)c3ccccc3C(=O)C2S1
InChIInChI=1S/C13H12NO2S2/c1-14(2)13-17-11-9(15)7-5-3-4-6-8(7)10(16)12(11)18-13/h3-6,11-12H,1-2H3/q+1
InChIKeyWRXCKVSYGILRKE-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.91
Rot. Bonds

About (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium

(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium (PubChem CID 134892101) has the molecular formula C13H12NO2S2+ and a molecular weight of 278.38 g/mol. Its IUPAC name is (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium
PubChem CID134892101
Molecular FormulaC13H12NO2S2+
Molecular Weight278.38 g/mol
Exact Mass278.03
IUPAC Name(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium
SMILESC[N+](C)=C1SC2C(=O)c3ccccc3C(=O)C2S1
InChIInChI=1S/C13H12NO2S2/c1-14(2)13-17-11-9(15)7-5-3-4-6-8(7)10(16)12(11)18-13/h3-6,11-12H,1-2H3/q+1
InChIKeyWRXCKVSYGILRKE-UHFFFAOYSA-N
XLogP1.91
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 134868606
(1S,3S,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 92537111
(1S,3R,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 98085181
5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
CID 22954282
2-hydroxyindene-1,3-dione
CID 10219583
2-tert-butylindene-1,3-dione
CID 10081566
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
(3R)-3-nitronaphthalene-1,2,4-trione
CID 6995589
ethane;naphthalene-1,4-dione
CID 54088717
fluoren-9-ylidene(dimethyl)azanium
CID 10541873
2-[4-(dimethylamino)phenyl]indene-1,3-dione
CID 622184

Frequently Asked Questions

What is the IUPAC name of (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium?
The IUPAC name of (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium (CID 134892101) is (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium.
What is the SMILES notation for (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium?
The canonical SMILES for (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium is C[N+](C)=C1SC2C(=O)c3ccccc3C(=O)C2S1.
What is the InChIKey of (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium?
The InChIKey is WRXCKVSYGILRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO2S2/c1-14(2)13-17-11-9(15)7-5-3-4-6-8(7)10(16)12(11)18-13/h3-6,11-12H,1-2H3/q+1.
What are the key properties of (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium?
(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium has a molecular weight of 278.38 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium is sourced from PubChem (CID 134892101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).