3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene

C12H17BrCl2S — CID 82987916

IUPAC3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene
SMILESCCCC(CCC)C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H17BrCl2S/c1-3-5-8(6-4-2)11(13)9-7-10(14)16-12(9)15/h7-8,11H,3-6H2,1-2H3
InChIKeyAGUXLELEMSSGQJ-UHFFFAOYSA-N
MW344.15 g/mol
LogP6.71
Rot. Bonds6

About 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene

3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene (PubChem CID 82987916) has the molecular formula C12H17BrCl2S and a molecular weight of 344.15 g/mol. Its IUPAC name is 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene
PubChem CID82987916
Molecular FormulaC12H17BrCl2S
Molecular Weight344.15 g/mol
Exact Mass341.96
IUPAC Name3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene
SMILESCCCC(CCC)C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H17BrCl2S/c1-3-5-8(6-4-2)11(13)9-7-10(14)16-12(9)15/h7-8,11H,3-6H2,1-2H3
InChIKeyAGUXLELEMSSGQJ-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.15
LogP ≤ 56.71
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

3-(1-bromo-2-methylpropyl)-2,5-dichlorothiophene
CID 63444629
3-(1-bromo-2-cyclopropylpropyl)-2,5-dichlorothiophene
CID 83149199
1-(2,5-dichlorothiophen-3-yl)octan-1-amine
CID 43167354
(1R)-1-(2,5-dichlorothiophen-3-yl)propan-1-amine
CID 82758613
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
1-(1-bromo-2-propylpentyl)-2,5-dichloro-4-methoxybenzene
CID 82987273
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
1-(2,5-dichlorothiophen-3-yl)-N-propylpentan-1-amine
CID 43497732
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
3-(1-bromo-3,4,4-trimethylpentyl)-2,5-dichlorothiophene
CID 63834018
1,4-dibromo-2-(1-bromo-2-propylpentyl)benzene
CID 82988110
2,5-dichloro-3-(1-chloro-3-methylpentyl)thiophene
CID 114876054

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene?
The IUPAC name of 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene (CID 82987916) is 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene.
What is the SMILES notation for 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene?
The canonical SMILES for 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene is CCCC(CCC)C(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene?
The InChIKey is AGUXLELEMSSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrCl2S/c1-3-5-8(6-4-2)11(13)9-7-10(14)16-12(9)15/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene?
3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene has a molecular weight of 344.15 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-propylpentyl)-2,5-dichlorothiophene is sourced from PubChem (CID 82987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).