(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione

C14H12O2S4 — CID 134868606

IUPAC(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
SMILESCSC1=C(SC)S[C@H]2C(=O)c3ccccc3C(=O)[C@H]2S1
InChIInChI=1S/C14H12O2S4/c1-17-13-14(18-2)20-12-10(16)8-6-4-3-5-7(8)9(15)11(12)19-13/h3-6,11-12H,1-2H3/t11-,12+
InChIKeyUACDBCWJYOPDOM-TXEJJXNPSA-N
MW340.52 g/mol
LogP4.14
Rot. Bonds2

About (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione

(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione (PubChem CID 134868606) has the molecular formula C14H12O2S4 and a molecular weight of 340.52 g/mol. Its IUPAC name is (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione.

Molecular Properties

Compound Name(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
PubChem CID134868606
Molecular FormulaC14H12O2S4
Molecular Weight340.52 g/mol
Exact Mass339.97
IUPAC Name(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
SMILESCSC1=C(SC)S[C@H]2C(=O)c3ccccc3C(=O)[C@H]2S1
InChIInChI=1S/C14H12O2S4/c1-17-13-14(18-2)20-12-10(16)8-6-4-3-5-7(8)9(15)11(12)19-13/h3-6,11-12H,1-2H3/t11-,12+
InChIKeyUACDBCWJYOPDOM-TXEJJXNPSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione with MolForge

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Related Compounds

(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium
CID 134892101
(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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione
CID 2332991
2-(2-methylsulfanylphenyl)indene-1,3-dione
CID 86717346
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
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione?
The IUPAC name of (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione (CID 134868606) is (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione.
What is the SMILES notation for (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione?
The canonical SMILES for (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione is CSC1=C(SC)S[C@H]2C(=O)c3ccccc3C(=O)[C@H]2S1.
What is the InChIKey of (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione?
The InChIKey is UACDBCWJYOPDOM-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H12O2S4/c1-17-13-14(18-2)20-12-10(16)8-6-4-3-5-7(8)9(15)11(12)19-13/h3-6,11-12H,1-2H3/t11-,12+.
What are the key properties of (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione?
(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione has a molecular weight of 340.52 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione is sourced from PubChem (CID 134868606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).