2-tert-butyl-3,7-dimethyl-1-benzothiophene

C14H18S — CID 155456279

IUPAC2-tert-butyl-3,7-dimethyl-1-benzothiophene
SMILESCc1c(C(C)(C)C)sc2c(C)cccc12
InChIInChI=1S/C14H18S/c1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h6-8H,1-5H3
InChIKeyUKVNNPHNTCFTIN-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.82
Rot. Bonds

About 2-tert-butyl-3,7-dimethyl-1-benzothiophene

2-tert-butyl-3,7-dimethyl-1-benzothiophene (PubChem CID 155456279) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-tert-butyl-3,7-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-3,7-dimethyl-1-benzothiophene
PubChem CID155456279
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name2-tert-butyl-3,7-dimethyl-1-benzothiophene
SMILESCc1c(C(C)(C)C)sc2c(C)cccc12
InChIInChI=1S/C14H18S/c1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h6-8H,1-5H3
InChIKeyUKVNNPHNTCFTIN-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-dimethyldibenzothiophene
CID 161055331
4,5-dimethylthioxanthen-9-one
CID 10800095
3-bromo-2-(difluoromethyl)-7-methyl-1-benzothiophene
CID 131034319
4,6-dimethyl-[1]benzothiolo[3,2-c]pyridine
CID 129292222
8-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 83398136
N-(2-tert-butylcyclohexa-1,5-dien-1-yl)-N,6-dimethyldibenzothiophen-4-amine
CID 135244026
2-fluoro-4,6-dimethyldibenzothiophene
CID 62707144
7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene
CID 177473219
1,5-dimethylnaphthalene
CID 162159355
ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072814
2,7-dimethyl-1-benzothiophene-3-sulfonamide
CID 71755810
3,5-dimethyl-2H-[1]benzothiolo[3,2-c]pyrazole
CID 70005985

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,7-dimethyl-1-benzothiophene?
The IUPAC name of 2-tert-butyl-3,7-dimethyl-1-benzothiophene (CID 155456279) is 2-tert-butyl-3,7-dimethyl-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-3,7-dimethyl-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-3,7-dimethyl-1-benzothiophene is Cc1c(C(C)(C)C)sc2c(C)cccc12.
What is the InChIKey of 2-tert-butyl-3,7-dimethyl-1-benzothiophene?
The InChIKey is UKVNNPHNTCFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-3,7-dimethyl-1-benzothiophene?
2-tert-butyl-3,7-dimethyl-1-benzothiophene has a molecular weight of 218.36 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,7-dimethyl-1-benzothiophene is sourced from PubChem (CID 155456279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).