3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene

C16H19BrS — CID 63544455

IUPAC3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Br)Cc2ccsc2)cc1
InChIInChI=1S/C16H19BrS/c1-16(2,3)14-6-4-13(5-7-14)15(17)10-12-8-9-18-11-12/h4-9,11,15H,10H2,1-3H3
InChIKeySWYHFSFOQVXNMR-UHFFFAOYSA-N
MW323.30 g/mol
LogP5.72
Rot. Bonds3

About 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene

3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene (PubChem CID 63544455) has the molecular formula C16H19BrS and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene
PubChem CID63544455
Molecular FormulaC16H19BrS
Molecular Weight323.30 g/mol
Exact Mass322.04
IUPAC Name3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Br)Cc2ccsc2)cc1
InChIInChI=1S/C16H19BrS/c1-16(2,3)14-6-4-13(5-7-14)15(17)10-12-8-9-18-11-12/h4-9,11,15H,10H2,1-3H3
InChIKeySWYHFSFOQVXNMR-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4,4-dimethylpentyl)thiophene
CID 63542905
3-[2-bromo-2-(3-bromo-4-fluorophenyl)ethyl]thiophene
CID 107958002
3-(2,2-dibromoethyl)thiophene
CID 174416053
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547
2-(1-bromo-2-thiophen-3-ylethyl)-5-methylthiophene
CID 63016860
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
3-(4-bromo-2-methylpentyl)thiophene
CID 64721699
3-[2-bromo-2-[3-(difluoromethoxy)phenyl]ethyl]thiophene
CID 63016507
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
3-(2-ethylbutyl)thiophene
CID 89133993

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene?
The IUPAC name of 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene (CID 63544455) is 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene.
What is the SMILES notation for 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene?
The canonical SMILES for 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene is CC(C)(C)c1ccc(C(Br)Cc2ccsc2)cc1.
What is the InChIKey of 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene?
The InChIKey is SWYHFSFOQVXNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrS/c1-16(2,3)14-6-4-13(5-7-14)15(17)10-12-8-9-18-11-12/h4-9,11,15H,10H2,1-3H3.
What are the key properties of 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene?
3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene has a molecular weight of 323.30 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-2-(4-tert-butylphenyl)ethyl]thiophene is sourced from PubChem (CID 63544455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).