2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene

C12H17BrS — CID 79323820

IUPAC2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene
SMILESCCc1ccc(C=C(CBr)C(C)C)s1
InChIInChI=1S/C12H17BrS/c1-4-11-5-6-12(14-11)7-10(8-13)9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyNDLKXPCIDCBQFP-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.74
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene

2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene (PubChem CID 79323820) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene
PubChem CID79323820
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene
SMILESCCc1ccc(C=C(CBr)C(C)C)s1
InChIInChI=1S/C12H17BrS/c1-4-11-5-6-12(14-11)7-10(8-13)9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyNDLKXPCIDCBQFP-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene (CID 79323820) is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene is CCc1ccc(C=C(CBr)C(C)C)s1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?
The InChIKey is NDLKXPCIDCBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-4-11-5-6-12(14-11)7-10(8-13)9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?
2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene has a molecular weight of 273.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene is sourced from PubChem (CID 79323820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).