7,7,9-trimethylfluoreno[2,3-b][1]benzothiole

C22H18S — CID 129267057

IUPAC7,7,9-trimethylfluoreno[2,3-b][1]benzothiole
SMILESCc1ccc2c(c1)C(C)(C)c1cc3sc4ccccc4c3cc1-2
InChIInChI=1S/C22H18S/c1-13-8-9-14-16-11-17-15-6-4-5-7-20(15)23-21(17)12-19(16)22(2,3)18(14)10-13/h4-12H,1-3H3
InChIKeyWCARQBKWBNXWCD-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.67
Rot. Bonds

About 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole

7,7,9-trimethylfluoreno[2,3-b][1]benzothiole (PubChem CID 129267057) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole.

Molecular Properties

Compound Name7,7,9-trimethylfluoreno[2,3-b][1]benzothiole
PubChem CID129267057
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name7,7,9-trimethylfluoreno[2,3-b][1]benzothiole
SMILESCc1ccc2c(c1)C(C)(C)c1cc3sc4ccccc4c3cc1-2
InChIInChI=1S/C22H18S/c1-13-8-9-14-16-11-17-15-6-4-5-7-20(15)23-21(17)12-19(16)22(2,3)18(14)10-13/h4-12H,1-3H3
InChIKeyWCARQBKWBNXWCD-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 59196182
17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 146250045
1,4-dimethyldibenzothiophene;1,7-dimethyldibenzothiophene;1,8-dimethyldibenzothiophene;1,9-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;2,7,9,9-tetramethylfluorene
CID 160691046
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
2,7,9,9-tetramethylfluorene
CID 22951928
2,9-bis[3-(3,5-diphenylphenyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzothiole
CID 88889286
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449904
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
7,7-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenylfluoreno[2,3-b][1]benzothiol-9-amine
CID 146437002
7,7-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-9-amine
CID 146491380

Frequently Asked Questions

What is the IUPAC name of 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole?
The IUPAC name of 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole (CID 129267057) is 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole.
What is the SMILES notation for 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole?
The canonical SMILES for 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole is Cc1ccc2c(c1)C(C)(C)c1cc3sc4ccccc4c3cc1-2.
What is the InChIKey of 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole?
The InChIKey is WCARQBKWBNXWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S/c1-13-8-9-14-16-11-17-15-6-4-5-7-20(15)23-21(17)12-19(16)22(2,3)18(14)10-13/h4-12H,1-3H3.
What are the key properties of 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole?
7,7,9-trimethylfluoreno[2,3-b][1]benzothiole has a molecular weight of 314.45 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9-trimethylfluoreno[2,3-b][1]benzothiole is sourced from PubChem (CID 129267057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).