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

C15H18O5S2 — CID 3079335

IUPAC8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=C2C(CCS2(=O)=O)C2C(=O)C(SCCO)=CC(=O)C2C1
InChIInChI=1S/C15H18O5S2/c1-8-6-10-11(17)7-12(21-4-3-16)14(18)13(10)9-2-5-22(19,20)15(8)9/h7,9-10,13,16H,2-6H2,1H3
InChIKeyYLAIEDGGORRJRG-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.09
Rot. Bonds3

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

8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (PubChem CID 3079335) has the molecular formula C15H18O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
PubChem CID3079335
Molecular FormulaC15H18O5S2
Molecular Weight342.44 g/mol
Exact Mass342.06
IUPAC Name8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=C2C(CCS2(=O)=O)C2C(=O)C(SCCO)=CC(=O)C2C1
InChIInChI=1S/C15H18O5S2/c1-8-6-10-11(17)7-12(21-4-3-16)14(18)13(10)9-2-5-22(19,20)15(8)9/h7,9-10,13,16H,2-6H2,1H3
InChIKeyYLAIEDGGORRJRG-UHFFFAOYSA-N
XLogP1.09
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The IUPAC name of 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (CID 3079335) is 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.
What is the SMILES notation for 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The canonical SMILES for 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is CC1=C2C(CCS2(=O)=O)C2C(=O)C(SCCO)=CC(=O)C2C1.
What is the InChIKey of 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The InChIKey is YLAIEDGGORRJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S2/c1-8-6-10-11(17)7-12(21-4-3-16)14(18)13(10)9-2-5-22(19,20)15(8)9/h7,9-10,13,16H,2-6H2,1H3.
What are the key properties of 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione has a molecular weight of 342.44 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylsulfanyl)-4-methyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is sourced from PubChem (CID 3079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).