2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole

C17H20S — CID 142234329

IUPAC2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole
SMILESCC1(C)C=Cc2sc3c(c2C=C1)=CC(C)(C)CC=3
InChIInChI=1S/C17H20S/c1-16(2)8-5-12-13-11-17(3,4)10-7-15(13)18-14(12)6-9-16/h5-9,11H,10H2,1-4H3
InChIKeyPUJFVQVGECTTBY-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.81
Rot. Bonds

About 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole

2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole (PubChem CID 142234329) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole.

Molecular Properties

Compound Name2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole
PubChem CID142234329
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole
SMILESCC1(C)C=Cc2sc3c(c2C=C1)=CC(C)(C)CC=3
InChIInChI=1S/C17H20S/c1-16(2)8-5-12-13-11-17(3,4)10-7-15(13)18-14(12)6-9-16/h5-9,11H,10H2,1-4H3
InChIKeyPUJFVQVGECTTBY-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
CID 15442903
2,6-ditert-butyl-2-methyl-6H-1-benzothiophene
CID 69677220
3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene
CID 123179453
(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
CID 134232876
2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene
CID 139393060
ethane;(4Z)-4-ethylidene-2,2,3-trimethyl-1-benzothiophene
CID 143019215
Ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene
CID 143143936
2,3a,6-trimethyl-4H-1-benzothiophene
CID 144210772
(2E)-6,6-dimethyl-3-methylidene-2-pentylidenecyclohepta[b]thiophene;ethane
CID 144484050
2,3a,7-trimethyl-3-[(Z)-prop-1-enyl]-4H-1-benzothiophene
CID 156218332
4-Tert-butyl-2-(3,3-dimethylbut-1-en-2-ylsulfanyl)-1,3-dimethylcyclohepta-1,3,5-triene
CID 156477268
3-[1-(5-Ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenylsulfanyl]-4,7,7-trimethylcyclohepta-1,3,5-triene
CID 169938967

Frequently Asked Questions

What is the IUPAC name of 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole?
The IUPAC name of 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole (CID 142234329) is 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole.
What is the SMILES notation for 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole?
The canonical SMILES for 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole is CC1(C)C=Cc2sc3c(c2C=C1)=CC(C)(C)CC=3.
What is the InChIKey of 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole?
The InChIKey is PUJFVQVGECTTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-16(2)8-5-12-13-11-17(3,4)10-7-15(13)18-14(12)6-9-16/h5-9,11H,10H2,1-4H3.
What are the key properties of 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole?
2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole has a molecular weight of 256.41 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8-tetramethyl-3H-cyclohepta[b][1]benzothiole is sourced from PubChem (CID 142234329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).