3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene

C16H21BrS — CID 143132234

IUPAC3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene
SMILESCc1cc(C2=C(Br)C3CCC2(C)C3(C)C)c(C)s1
InChIInChI=1S/C16H21BrS/c1-9-8-11(10(2)18-9)13-14(17)12-6-7-16(13,5)15(12,3)4/h8,12H,6-7H2,1-5H3
InChIKeyRFPVAPBTGWVVNS-UHFFFAOYSA-N
MW325.32 g/mol
LogP5.93
Rot. Bonds1

About 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene

3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene (PubChem CID 143132234) has the molecular formula C16H21BrS and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene
PubChem CID143132234
Molecular FormulaC16H21BrS
Molecular Weight325.32 g/mol
Exact Mass324.05
IUPAC Name3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene
SMILESCc1cc(C2=C(Br)C3CCC2(C)C3(C)C)c(C)s1
InChIInChI=1S/C16H21BrS/c1-9-8-11(10(2)18-9)13-14(17)12-6-7-16(13,5)15(12,3)4/h8,12H,6-7H2,1-5H3
InChIKeyRFPVAPBTGWVVNS-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene with MolForge

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Related Compounds

[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane
CID 59390086
3-[2-(2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene
CID 15535876
2-bromo-4-(2,5-dimethylthiophen-3-yl)aniline
CID 82866044
[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
CID 10642709
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-methylcyclopropan-1-amine
CID 115697506
(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 18313500
[4-(2,5-dimethylthiophen-3-yl)-3-diphenylphosphanyl-2,5-dimethyl-2H-thiophen-3-yl]-diphenylphosphane
CID 87404108
2-(2,5-dimethylthiophen-3-yl)-4-methylaniline
CID 112557850
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
CID 106828516
3,4-bis(2,5-dimethylthiophen-3-yl)-1-(4-methylphenyl)-2,5-dihydropyrrole
CID 102295960
(1R,5R)-1,8,8-trimethyl-3-(5-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 98153705
4,5-bis(2,5-dimethylthiophen-3-yl)-1,3-dihydroimidazol-2-one
CID 5303533

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene?
The IUPAC name of 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene (CID 143132234) is 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene.
What is the SMILES notation for 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene?
The canonical SMILES for 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene is Cc1cc(C2=C(Br)C3CCC2(C)C3(C)C)c(C)s1.
What is the InChIKey of 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene?
The InChIKey is RFPVAPBTGWVVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrS/c1-9-8-11(10(2)18-9)13-14(17)12-6-7-16(13,5)15(12,3)4/h8,12H,6-7H2,1-5H3.
What are the key properties of 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene?
3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene has a molecular weight of 325.32 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene is sourced from PubChem (CID 143132234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).