7-tert-butyl-3,4-dimethyldibenzothiophene

C18H20S — CID 167531835

IUPAC7-tert-butyl-3,4-dimethyldibenzothiophene
SMILESCc1ccc2c(sc3cc(C(C)(C)C)ccc32)c1C
InChIInChI=1S/C18H20S/c1-11-6-8-15-14-9-7-13(18(3,4)5)10-16(14)19-17(15)12(11)2/h6-10H,1-5H3
InChIKeyDEUSALIIPBKPIU-UHFFFAOYSA-N
MW268.43 g/mol
LogP5.97
Rot. Bonds

About 7-tert-butyl-3,4-dimethyldibenzothiophene

7-tert-butyl-3,4-dimethyldibenzothiophene (PubChem CID 167531835) has the molecular formula C18H20S and a molecular weight of 268.43 g/mol. Its IUPAC name is 7-tert-butyl-3,4-dimethyldibenzothiophene.

Molecular Properties

Compound Name7-tert-butyl-3,4-dimethyldibenzothiophene
PubChem CID167531835
Molecular FormulaC18H20S
Molecular Weight268.43 g/mol
Exact Mass268.13
IUPAC Name7-tert-butyl-3,4-dimethyldibenzothiophene
SMILESCc1ccc2c(sc3cc(C(C)(C)C)ccc32)c1C
InChIInChI=1S/C18H20S/c1-11-6-8-15-14-9-7-13(18(3,4)5)10-16(14)19-17(15)12(11)2/h6-10H,1-5H3
InChIKeyDEUSALIIPBKPIU-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
4-methyldibenzothiophene-3,7-diol
CID 170104064
3,6-ditert-butyl-1-benzothiophene
CID 59402895
3,4-dimethylthioxanthen-9-one
CID 13113961
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
CID 172539476
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
7-tert-butyl-4-methylquinoline
CID 176586336

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4-dimethyldibenzothiophene?
The IUPAC name of 7-tert-butyl-3,4-dimethyldibenzothiophene (CID 167531835) is 7-tert-butyl-3,4-dimethyldibenzothiophene.
What is the SMILES notation for 7-tert-butyl-3,4-dimethyldibenzothiophene?
The canonical SMILES for 7-tert-butyl-3,4-dimethyldibenzothiophene is Cc1ccc2c(sc3cc(C(C)(C)C)ccc32)c1C.
What is the InChIKey of 7-tert-butyl-3,4-dimethyldibenzothiophene?
The InChIKey is DEUSALIIPBKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S/c1-11-6-8-15-14-9-7-13(18(3,4)5)10-16(14)19-17(15)12(11)2/h6-10H,1-5H3.
What are the key properties of 7-tert-butyl-3,4-dimethyldibenzothiophene?
7-tert-butyl-3,4-dimethyldibenzothiophene has a molecular weight of 268.43 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4-dimethyldibenzothiophene is sourced from PubChem (CID 167531835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).