2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide

C16H14O4S2 — CID 155366007

IUPAC2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide
SMILESCc1ccc2c(c1)S(=O)(=O)C1c3ccc(C)cc3S(=O)(=O)C21
InChIInChI=1S/C16H14O4S2/c1-9-3-5-11-13(7-9)21(17,18)16-12-6-4-10(2)8-14(12)22(19,20)15(11)16/h3-8,15-16H,1-2H3
InChIKeyYFSMURNSBIXHTC-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.66
Rot. Bonds

About 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide

2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide (PubChem CID 155366007) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide.

Molecular Properties

Compound Name2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide
PubChem CID155366007
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide
SMILESCc1ccc2c(c1)S(=O)(=O)C1c3ccc(C)cc3S(=O)(=O)C21
InChIInChI=1S/C16H14O4S2/c1-9-3-5-11-13(7-9)21(17,18)16-12-6-4-10(2)8-14(12)22(19,20)15(11)16/h3-8,15-16H,1-2H3
InChIKeyYFSMURNSBIXHTC-UHFFFAOYSA-N
XLogP2.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide?
The IUPAC name of 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide (CID 155366007) is 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide.
What is the SMILES notation for 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide?
The canonical SMILES for 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide is Cc1ccc2c(c1)S(=O)(=O)C1c3ccc(C)cc3S(=O)(=O)C21.
What is the InChIKey of 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide?
The InChIKey is YFSMURNSBIXHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-9-3-5-11-13(7-9)21(17,18)16-12-6-4-10(2)8-14(12)22(19,20)15(11)16/h3-8,15-16H,1-2H3.
What are the key properties of 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide?
2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide has a molecular weight of 334.42 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide is sourced from PubChem (CID 155366007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).