(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

C20H12O4S2 — CID 92537111

IUPAC(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
SMILESO=C1c2ccccc2C(=O)[C@@H]2S[C@H]3C(=O)c4ccccc4C(=O)[C@@H]3S[C@@H]12
InChIInChI=1S/C20H12O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8,17-20H/t17-,18-,19-,20-/m0/s1
InChIKeyBQPAVUCZTHBGEU-MUGJNUQGSA-N
MW380.45 g/mol
LogP3.10
Rot. Bonds

About (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

(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 (PubChem CID 92537111) has the molecular formula C20H12O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92537111
Molecular FormulaC20H12O4S2
Molecular Weight380.45 g/mol
Exact Mass380.02
IUPAC Name(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
SMILESO=C1c2ccccc2C(=O)[C@@H]2S[C@H]3C(=O)c4ccccc4C(=O)[C@@H]3S[C@@H]12
InChIInChI=1S/C20H12O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8,17-20H/t17-,18-,19-,20-/m0/s1
InChIKeyBQPAVUCZTHBGEU-MUGJNUQGSA-N
XLogP3.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4,9-dioxo-3a,9a-dihydrobenzo[f][1,3]benzodithiol-2-ylidene)-dimethylazanium
CID 134892101
(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 134868606
2-hydroxyindene-1,3-dione
CID 10219583
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione
CID 56634681
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769
2-tert-butylindene-1,3-dione
CID 10081566
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478
2-(hydroxymethyliminomethyl)indene-1,3-dione
CID 7113706
isoindol-2-ium-1,3-dione
CID 143913338

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2ccccc2C(=O)[C@@H]2S[C@H]3C(=O)c4ccccc4C(=O)[C@@H]3S[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BQPAVUCZTHBGEU-MUGJNUQGSA-N. The full InChI is InChI=1S/C20H12O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8,17-20H/t17-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.45 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).