2-tert-butylbenzo[f][1]benzothiole

C16H16S — CID 121274220

IUPAC2-tert-butylbenzo[f][1]benzothiole
SMILESCC(C)(C)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C16H16S/c1-16(2,3)15-10-13-8-11-6-4-5-7-12(11)9-14(13)17-15/h4-10H,1-3H3
InChIKeyFSRZJAJAZYQYFT-UHFFFAOYSA-N
MW240.37 g/mol
LogP5.35
Rot. Bonds

About 2-tert-butylbenzo[f][1]benzothiole

2-tert-butylbenzo[f][1]benzothiole (PubChem CID 121274220) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-tert-butylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name2-tert-butylbenzo[f][1]benzothiole
PubChem CID121274220
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name2-tert-butylbenzo[f][1]benzothiole
SMILESCC(C)(C)c1cc2cc3ccccc3cc2s1
InChIInChI=1S/C16H16S/c1-16(2,3)15-10-13-8-11-6-4-5-7-12(11)9-14(13)17-15/h4-10H,1-3H3
InChIKeyFSRZJAJAZYQYFT-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-6-chloro-1-benzothiophene
CID 20747385
1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
2-(2,3-dimethylbutan-2-yl)-1-benzothiophene
CID 23150201
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
2-(1-benzothiophen-2-yl)-4-methylpent-3-en-2-ol
CID 114910856
benzo[f][1]benzothiol-2-ol
CID 70996641
2-(1-benzothiophen-2-yl)but-3-yn-2-ol
CID 114910879
(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
CID 901528
2,3-ditert-butylnaphthalene
CID 14173307
2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
2-(1-benzothiophen-2-yl)-4-phenylbutan-2-ol
CID 114910872
2-(1-benzothiophen-2-yl)-1-ethoxypropan-2-ol
CID 114910761

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzo[f][1]benzothiole?
The IUPAC name of 2-tert-butylbenzo[f][1]benzothiole (CID 121274220) is 2-tert-butylbenzo[f][1]benzothiole.
What is the SMILES notation for 2-tert-butylbenzo[f][1]benzothiole?
The canonical SMILES for 2-tert-butylbenzo[f][1]benzothiole is CC(C)(C)c1cc2cc3ccccc3cc2s1.
What is the InChIKey of 2-tert-butylbenzo[f][1]benzothiole?
The InChIKey is FSRZJAJAZYQYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S/c1-16(2,3)15-10-13-8-11-6-4-5-7-12(11)9-14(13)17-15/h4-10H,1-3H3.
What are the key properties of 2-tert-butylbenzo[f][1]benzothiole?
2-tert-butylbenzo[f][1]benzothiole has a molecular weight of 240.37 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzo[f][1]benzothiole is sourced from PubChem (CID 121274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).