4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C13H14O2S2 — CID 13090019

IUPAC4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O2S2/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyORHRQUXXVCJJGZ-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.51
Rot. Bonds2

About 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 13090019) has the molecular formula C13H14O2S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID13090019
Molecular FormulaC13H14O2S2
Molecular Weight266.39 g/mol
Exact Mass266.04
IUPAC Name4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCSC1=C(SC)C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14O2S2/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3
InChIKeyORHRQUXXVCJJGZ-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 124710424
(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11019388
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 15642721
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 13090019) is 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CSC1=C(SC)C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is ORHRQUXXVCJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S2/c1-16-12-10(14)8-6-3-4-7(5-6)9(8)11(15)13(12)17-2/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 266.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 13090019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).