2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene

C11H15Br3S — CID 79453126

IUPAC2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene
SMILESCCCC(CBr)(CBr)Cc1sccc1Br
InChIInChI=1S/C11H15Br3S/c1-2-4-11(7-12,8-13)6-10-9(14)3-5-15-10/h3,5H,2,4,6-8H2,1H3
InChIKeyMYNQXTZBMMGVKB-UHFFFAOYSA-N
MW419.02 g/mol
LogP5.63
Rot. Bonds6

About 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene

2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene (PubChem CID 79453126) has the molecular formula C11H15Br3S and a molecular weight of 419.02 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene
PubChem CID79453126
Molecular FormulaC11H15Br3S
Molecular Weight419.02 g/mol
Exact Mass415.84
IUPAC Name2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene
SMILESCCCC(CBr)(CBr)Cc1sccc1Br
InChIInChI=1S/C11H15Br3S/c1-2-4-11(7-12,8-13)6-10-9(14)3-5-15-10/h3,5H,2,4,6-8H2,1H3
InChIKeyMYNQXTZBMMGVKB-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.02
LogP ≤ 55.63
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

2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
CID 79448344
2-(aminomethyl)-2-[(3-bromothiophen-2-yl)methyl]butan-1-ol
CID 106508309
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444
2-benzyl-1-(3-bromothiophen-2-yl)butan-2-ol
CID 79007567
4-(3-bromothiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 81022935
1-(3-bromothiophen-2-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039628
3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
4,4-bis(bromomethyl)heptane
CID 79004116
1-bromo-2,2-bis(bromomethyl)pentane
CID 88845529
1-(3-bromothiophen-2-yl)-2-phenylpropan-2-ol
CID 65147917
5-(3-bromothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 64717184

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene?
The IUPAC name of 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene (CID 79453126) is 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene?
The canonical SMILES for 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene is CCCC(CBr)(CBr)Cc1sccc1Br.
What is the InChIKey of 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene?
The InChIKey is MYNQXTZBMMGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br3S/c1-2-4-11(7-12,8-13)6-10-9(14)3-5-15-10/h3,5H,2,4,6-8H2,1H3.
What are the key properties of 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene?
2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene has a molecular weight of 419.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene is sourced from PubChem (CID 79453126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).