2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene

C15H16BrClS — CID 107964491

IUPAC2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)cc1
InChIInChI=1S/C15H16BrClS/c1-15(2,3)12-6-4-10(5-7-12)14(17)11-8-13(16)18-9-11/h4-9,14H,1-3H3
InChIKeyDZDLPLMAZUCYHH-UHFFFAOYSA-N
MW343.72 g/mol
LogP6.14
Rot. Bonds2

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

2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene (PubChem CID 107964491) has the molecular formula C15H16BrClS and a molecular weight of 343.72 g/mol. Its IUPAC name is 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
PubChem CID107964491
Molecular FormulaC15H16BrClS
Molecular Weight343.72 g/mol
Exact Mass341.98
IUPAC Name2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)cc1
InChIInChI=1S/C15H16BrClS/c1-15(2,3)12-6-4-10(5-7-12)14(17)11-8-13(16)18-9-11/h4-9,14H,1-3H3
InChIKeyDZDLPLMAZUCYHH-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.72
LogP ≤ 56.14
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

2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
CID 107964496
2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
CID 107964939
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
CID 107964767
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
2-bromo-4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 107964507
(5-bromothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 107964313
6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 107964474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene?
The IUPAC name of 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene (CID 107964491) is 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene is CC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene?
The InChIKey is DZDLPLMAZUCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClS/c1-15(2,3)12-6-4-10(5-7-12)14(17)11-8-13(16)18-9-11/h4-9,14H,1-3H3.
What are the key properties of 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene?
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene has a molecular weight of 343.72 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 107964491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).