3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene

C12H18Br2S — CID 79453120

IUPAC3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene
SMILESCC(C)CC(CBr)(CBr)Cc1ccsc1
InChIInChI=1S/C12H18Br2S/c1-10(2)5-12(8-13,9-14)6-11-3-4-15-7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyOQJVEZGTEOLYTB-UHFFFAOYSA-N
MW354.15 g/mol
LogP5.11
Rot. Bonds6

About 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene

3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene (PubChem CID 79453120) has the molecular formula C12H18Br2S and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene.

Molecular Properties

Compound Name3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene
PubChem CID79453120
Molecular FormulaC12H18Br2S
Molecular Weight354.15 g/mol
Exact Mass351.95
IUPAC Name3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene
SMILESCC(C)CC(CBr)(CBr)Cc1ccsc1
InChIInChI=1S/C12H18Br2S/c1-10(2)5-12(8-13,9-14)6-11-3-4-15-7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyOQJVEZGTEOLYTB-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.15
LogP ≤ 55.11
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-[2-(bromomethyl)-2-ethylbutyl]thiophene
CID 66050912
3-[3-bromo-2-(bromomethyl)-2-methylpropyl]thiophene
CID 79453790
2-methyl-3-(thiophen-3-ylmethyl)pentan-3-amine
CID 62622769
3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
CID 79447206
2-ethyl-N-(2-methylpropyl)-2-(thiophen-3-ylmethyl)butan-1-amine
CID 55106895
3-(4-bromo-2-methylpentyl)thiophene
CID 64721699
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
3-(2-bromo-4,4-dimethylpentyl)thiophene
CID 63542905
3-(5-bromohexyl)thiophene
CID 64506689
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
5-methyl-1-thiophen-3-ylhexane-3,4-diol
CID 103456568

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene?
The IUPAC name of 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene (CID 79453120) is 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene.
What is the SMILES notation for 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene?
The canonical SMILES for 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene is CC(C)CC(CBr)(CBr)Cc1ccsc1.
What is the InChIKey of 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene?
The InChIKey is OQJVEZGTEOLYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2S/c1-10(2)5-12(8-13,9-14)6-11-3-4-15-7-11/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene?
3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene has a molecular weight of 354.15 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene is sourced from PubChem (CID 79453120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).