3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran

C13H14BrClOS — CID 79991587

IUPAC3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCc1cc(C(Cl)c2c(C)oc(C)c2C)sc1Br
InChIInChI=1S/C13H14BrClOS/c1-6-5-10(17-13(6)14)12(15)11-7(2)8(3)16-9(11)4/h5,12H,1-4H3
InChIKeyYFWPPEZGNQHLQY-UHFFFAOYSA-N
MW333.68 g/mol
LogP5.67
Rot. Bonds2

About 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran

3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran (PubChem CID 79991587) has the molecular formula C13H14BrClOS and a molecular weight of 333.68 g/mol. Its IUPAC name is 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
PubChem CID79991587
Molecular FormulaC13H14BrClOS
Molecular Weight333.68 g/mol
Exact Mass331.96
IUPAC Name3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCc1cc(C(Cl)c2c(C)oc(C)c2C)sc1Br
InChIInChI=1S/C13H14BrClOS/c1-6-5-10(17-13(6)14)12(15)11-7(2)8(3)16-9(11)4/h5,12H,1-4H3
InChIKeyYFWPPEZGNQHLQY-UHFFFAOYSA-N
XLogP5.67
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.68
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152479
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran
CID 65152525
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
2-bromo-5-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 79991257
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
2-bromo-5-(1-chloro-2,2-difluoroethyl)-3-methylthiophene
CID 103514612
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran (CID 79991587) is 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran is Cc1cc(C(Cl)c2c(C)oc(C)c2C)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
The InChIKey is YFWPPEZGNQHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClOS/c1-6-5-10(17-13(6)14)12(15)11-7(2)8(3)16-9(11)4/h5,12H,1-4H3.
What are the key properties of 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran has a molecular weight of 333.68 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 79991587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).