3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene

C13H20Br2S — CID 82987176

IUPAC3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene
SMILESCCCC(CCC)C(Br)c1sc(C)cc1Br
InChIInChI=1S/C13H20Br2S/c1-4-6-10(7-5-2)12(15)13-11(14)8-9(3)16-13/h8,10,12H,4-7H2,1-3H3
InChIKeyOTAQFGNCSYJUAC-UHFFFAOYSA-N
MW368.18 g/mol
LogP6.47
Rot. Bonds6

About 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene

3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene (PubChem CID 82987176) has the molecular formula C13H20Br2S and a molecular weight of 368.18 g/mol. Its IUPAC name is 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene
PubChem CID82987176
Molecular FormulaC13H20Br2S
Molecular Weight368.18 g/mol
Exact Mass365.97
IUPAC Name3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene
SMILESCCCC(CCC)C(Br)c1sc(C)cc1Br
InChIInChI=1S/C13H20Br2S/c1-4-6-10(7-5-2)12(15)13-11(14)8-9(3)16-13/h8,10,12H,4-7H2,1-3H3
InChIKeyOTAQFGNCSYJUAC-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.18
LogP ≤ 56.47
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

1-(3-bromo-5-methylthiophen-2-yl)-2-methylpentan-1-ol
CID 65278749
1-(3-bromo-5-methylthiophen-2-yl)-N,2-dimethylpentan-1-amine
CID 65279348
3-bromo-2-(1-bromo-2-cyclopropylpropyl)-5-methylthiophene
CID 83149091
3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene
CID 65278191
1-(3-bromo-5-methylthiophen-2-yl)-N-propylpropan-1-amine
CID 65278886
1-(3-bromo-5-methylthiophen-2-yl)-N-ethylnonan-1-amine
CID 65448785
3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
CID 130805080
N-[1-(3-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 65278628
1-(3-bromo-5-methylthiophen-2-yl)-2-propylpentan-1-one
CID 82984781
1,4-dibromo-2-(1-bromo-2-propylpentyl)benzene
CID 82988110
2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene
CID 82987727
3-(1-bromo-2-methylpentyl)-2,5-dimethylthiophene
CID 63440369

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene?
The IUPAC name of 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene (CID 82987176) is 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene?
The canonical SMILES for 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene is CCCC(CCC)C(Br)c1sc(C)cc1Br.
What is the InChIKey of 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene?
The InChIKey is OTAQFGNCSYJUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2S/c1-4-6-10(7-5-2)12(15)13-11(14)8-9(3)16-13/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene?
3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene has a molecular weight of 368.18 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-bromo-2-propylpentyl)-5-methylthiophene is sourced from PubChem (CID 82987176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).