(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione

C14H16O4S — CID 124876437

IUPAC(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)[C@@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O
InChIInChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyFUDIBAMJNGJWMN-NHCYSSNCSA-N
MW280.34 g/mol
LogP1.43
Rot. Bonds

About (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione

(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (PubChem CID 124876437) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.

Molecular Properties

Compound Name(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
PubChem CID124876437
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)[C@@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O
InChIInChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyFUDIBAMJNGJWMN-NHCYSSNCSA-N
XLogP1.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione with MolForge

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Related Compounds

Naphtho(2,1-b)thiophene-6,9-dione, 1,2,5,9b-tetrahydro-4-methyl-, 3,3-dioxide
CID 3079334
Naphtho(2,1-b)thiophene-6,9-dione, 1,2,5,5a,9a,9b-hexahydro-8-((2-hydroxyethyl)thio)-4-methyl-, 3,3-dioxide
CID 3079335
6-Propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one
CID 152592887
(5aS,9aS,9bR)-9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
CID 1755784
(5aR,9aS,9bR)-9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
CID 1755786
9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
CID 4565115
(4aR,8aS)-2,2-dioxo-1,3,4,4a,8a,9-hexahydrobenzo[f][2]benzothiole-5,8-dione
CID 10467377
(1R,8S)-1,8,9,10-tetramethyl-11-oxo-11lambda4-thiatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10563583
4,8-dimethyl-1,5,5a,9b-tetrahydronaphtho[2,1-b]thiophene-6,9(2H,9aH)-dione 3,3-dioxide
CID 14362086
10-Methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione
CID 15072572
(9aS)-9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
CID 16395169
(5aS,9aS,9bS)-9a-bromo-4,8-dimethyl-3,3-dioxo-2,5,5a,9b-tetrahydro-1H-benzo[e][1]benzothiole-6,9-dione
CID 40471084

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The IUPAC name of (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (CID 124876437) is (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.
What is the SMILES notation for (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The canonical SMILES for (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is CC1=CC(=O)[C@@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O.
What is the InChIKey of (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The InChIKey is FUDIBAMJNGJWMN-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
(5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione has a molecular weight of 280.34 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR,9bS)-4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is sourced from PubChem (CID 124876437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).