5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide

C18H14O2S — CID 59403831

IUPAC5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc(C)c3ccccc3c1-2
InChIInChI=1S/C18H14O2S/c1-11-7-8-15-16(9-11)21(19,20)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3
InChIKeyWISCVMWDVATIEI-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.27
Rot. Bonds

About 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide

5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide (PubChem CID 59403831) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide.

Molecular Properties

Compound Name5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide
PubChem CID59403831
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc(C)c3ccccc3c1-2
InChIInChI=1S/C18H14O2S/c1-11-7-8-15-16(9-11)21(19,20)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3
InChIKeyWISCVMWDVATIEI-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethyldibenzothiophene 5,5-dioxide
CID 58420751
1-(2,4-dimethylphenyl)-2,4-dimethylnaphthalene
CID 143438685
3-amino-6-methyl-10,10-dioxothioxanthen-9-one
CID 10084677
5,9-dimethylnaphtho[2,1-b][1]benzothiole 7-oxide
CID 59403811
5,9-dimethyl-7H-benzo[c]fluorene;2,7-dimethyl-9H-fluorene;9,15-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
CID 158732726
1-bromo-6-methyl-10,10-dioxothioxanthen-9-one
CID 135133751
5,7,7,9-tetramethylbenzo[c]fluorene
CID 59595492
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide
CID 102452326
N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
CID 10470959
5-ethyl-9-methylbenzo[c]fluoren-7-one;6-ethyl-9-methylbenzo[g]quinoxaline-5,10-dione;7-ethyl-8-methylbenzo[g]quinoxaline-5,10-dione;5-ethyl-9-methylnaphtho[2,1-b][1]benzothiole 7,7-dioxide;5-ethyl-9-methylnaphtho[2,1-b][1]benzothiole 7-oxide;2-ethyl-7-methylphenanthrene-9,10-dione
CID 157235108
3-methyl-9H-thioxanthene 10,10-dioxide
CID 126688682

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide?
The IUPAC name of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide (CID 59403831) is 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide.
What is the SMILES notation for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide?
The canonical SMILES for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide is Cc1ccc2c(c1)S(=O)(=O)c1cc(C)c3ccccc3c1-2.
What is the InChIKey of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide?
The InChIKey is WISCVMWDVATIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-11-7-8-15-16(9-11)21(19,20)17-10-12(2)13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3.
What are the key properties of 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide?
5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide has a molecular weight of 294.38 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethylnaphtho[2,1-b][1]benzothiole 7,7-dioxide is sourced from PubChem (CID 59403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).