12,12-dimethylfluoreno[2,1-b][1]benzothiole

C21H16S — CID 164804096

IUPAC12,12-dimethylfluoreno[2,1-b][1]benzothiole
SMILESCC1(C)c2ccccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C21H16S/c1-21(2)16-9-5-3-7-13(16)14-11-12-18-19(20(14)21)15-8-4-6-10-17(15)22-18/h3-12H,1-2H3
InChIKeyXRDAOGJDXQOGKE-UHFFFAOYSA-N
MW300.43 g/mol
LogP6.36
Rot. Bonds

About 12,12-dimethylfluoreno[2,1-b][1]benzothiole

12,12-dimethylfluoreno[2,1-b][1]benzothiole (PubChem CID 164804096) has the molecular formula C21H16S and a molecular weight of 300.43 g/mol. Its IUPAC name is 12,12-dimethylfluoreno[2,1-b][1]benzothiole.

Molecular Properties

Compound Name12,12-dimethylfluoreno[2,1-b][1]benzothiole
PubChem CID164804096
Molecular FormulaC21H16S
Molecular Weight300.43 g/mol
Exact Mass300.10
IUPAC Name12,12-dimethylfluoreno[2,1-b][1]benzothiole
SMILESCC1(C)c2ccccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C21H16S/c1-21(2)16-9-5-3-7-13(16)14-11-12-18-19(20(14)21)15-8-4-6-10-17(15)22-18/h3-12H,1-2H3
InChIKeyXRDAOGJDXQOGKE-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
CID 161406225
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420
N-(2-dibenzothiophen-1-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 170143121
14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118503122
2-[6-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]dibenzothiophene
CID 166034445
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
1-(8-chloro-9,9-dimethylfluoren-3-yl)dibenzothiophene
CID 164736739

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethylfluoreno[2,1-b][1]benzothiole?
The IUPAC name of 12,12-dimethylfluoreno[2,1-b][1]benzothiole (CID 164804096) is 12,12-dimethylfluoreno[2,1-b][1]benzothiole.
What is the SMILES notation for 12,12-dimethylfluoreno[2,1-b][1]benzothiole?
The canonical SMILES for 12,12-dimethylfluoreno[2,1-b][1]benzothiole is CC1(C)c2ccccc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12,12-dimethylfluoreno[2,1-b][1]benzothiole?
The InChIKey is XRDAOGJDXQOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16S/c1-21(2)16-9-5-3-7-13(16)14-11-12-18-19(20(14)21)15-8-4-6-10-17(15)22-18/h3-12H,1-2H3.
What are the key properties of 12,12-dimethylfluoreno[2,1-b][1]benzothiole?
12,12-dimethylfluoreno[2,1-b][1]benzothiole has a molecular weight of 300.43 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethylfluoreno[2,1-b][1]benzothiole is sourced from PubChem (CID 164804096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).