(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione

C11H10O2S — CID 11063595

IUPAC(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
SMILESO=C1C[C@@H]2CC[C@H]1C(=O)c1sccc12
InChIInChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2/t6-,8+/m0/s1
InChIKeyMJCIPTGUKKXEPY-POYBYMJQSA-N
MW206.27 g/mol
LogP2.40
Rot. Bonds

About (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione

(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione (PubChem CID 11063595) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione.

Molecular Properties

Compound Name(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
PubChem CID11063595
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
SMILESO=C1C[C@@H]2CC[C@H]1C(=O)c1sccc12
InChIInChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2/t6-,8+/m0/s1
InChIKeyMJCIPTGUKKXEPY-POYBYMJQSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione 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

5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
CID 15834119
5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione
CID 126765623
4,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one
CID 58526153
trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189
4-amino-5,6-dihydro-4H-1-benzothiophen-7-one
CID 23347796
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 86064761
N-(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)formamide
CID 23347790
3-cyclopropyl-N-methylthiophene-2-carboxamide
CID 130634247
6-oxo-4,5-dihydrocyclopenta[b]thiophene-4-carbonyl chloride
CID 18915019
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
N-(2-aminoethyl)-3-cyclopropylthiophene-2-carboxamide;hydrochloride
CID 119383881
3-cyclopropyl-2-propan-2-ylthiophene
CID 118881618

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The IUPAC name of (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione (CID 11063595) is (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione.
What is the SMILES notation for (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The canonical SMILES for (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione is O=C1C[C@@H]2CC[C@H]1C(=O)c1sccc12.
What is the InChIKey of (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The InChIKey is MJCIPTGUKKXEPY-POYBYMJQSA-N. The full InChI is InChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2/t6-,8+/m0/s1.
What are the key properties of (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione has a molecular weight of 206.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 11063595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).