5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene

C16H19BrOS — CID 65237949

IUPAC5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCc1cc(C(Br)c2ccc(OC(C)C)cc2)sc1C
InChIInChI=1S/C16H19BrOS/c1-10(2)18-14-7-5-13(6-8-14)16(17)15-9-11(3)12(4)19-15/h5-10,16H,1-4H3
InChIKeyMEJDSQOCFRSEJQ-UHFFFAOYSA-N
MW339.30 g/mol
LogP5.64
Rot. Bonds4

About 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene

5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene (PubChem CID 65237949) has the molecular formula C16H19BrOS and a molecular weight of 339.30 g/mol. Its IUPAC name is 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene.

Molecular Properties

Compound Name5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
PubChem CID65237949
Molecular FormulaC16H19BrOS
Molecular Weight339.30 g/mol
Exact Mass338.03
IUPAC Name5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCc1cc(C(Br)c2ccc(OC(C)C)cc2)sc1C
InChIInChI=1S/C16H19BrOS/c1-10(2)18-14-7-5-13(6-8-14)16(17)15-9-11(3)12(4)19-15/h5-10,16H,1-4H3
InChIKeyMEJDSQOCFRSEJQ-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene?
The IUPAC name of 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene (CID 65237949) is 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene.
What is the SMILES notation for 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene?
The canonical SMILES for 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene is Cc1cc(C(Br)c2ccc(OC(C)C)cc2)sc1C.
What is the InChIKey of 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene?
The InChIKey is MEJDSQOCFRSEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrOS/c1-10(2)18-14-7-5-13(6-8-14)16(17)15-9-11(3)12(4)19-15/h5-10,16H,1-4H3.
What are the key properties of 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene?
5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene has a molecular weight of 339.30 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene is sourced from PubChem (CID 65237949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).