3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene

C11H14Br2S — CID 130805080

IUPAC3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
SMILESCC[C@@H]1C[C@H]1C(Br)c1sc(C)cc1Br
InChIInChI=1S/C11H14Br2S/c1-3-7-5-8(7)10(13)11-9(12)4-6(2)14-11/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10?/m1/s1
InChIKeyBDSLDHYTCLAGHG-SZBHIRRCSA-N
MW338.11 g/mol
LogP5.30
Rot. Bonds3

About 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene

3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene (PubChem CID 130805080) has the molecular formula C11H14Br2S and a molecular weight of 338.11 g/mol. Its IUPAC name is 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
PubChem CID130805080
Molecular FormulaC11H14Br2S
Molecular Weight338.11 g/mol
Exact Mass335.92
IUPAC Name3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
SMILESCC[C@@H]1C[C@H]1C(Br)c1sc(C)cc1Br
InChIInChI=1S/C11H14Br2S/c1-3-7-5-8(7)10(13)11-9(12)4-6(2)14-11/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10?/m1/s1
InChIKeyBDSLDHYTCLAGHG-SZBHIRRCSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.11
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene (CID 130805080) is 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene is CC[C@@H]1C[C@H]1C(Br)c1sc(C)cc1Br.
What is the InChIKey of 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene?
The InChIKey is BDSLDHYTCLAGHG-SZBHIRRCSA-N. The full InChI is InChI=1S/C11H14Br2S/c1-3-7-5-8(7)10(13)11-9(12)4-6(2)14-11/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10?/m1/s1.
What are the key properties of 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene?
3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene has a molecular weight of 338.11 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene is sourced from PubChem (CID 130805080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).