3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene

C16H16Br2S — CID 66049420

IUPAC3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
SMILESBrCC1(Cc2sccc2Br)CCCc2ccccc21
InChIInChI=1S/C16H16Br2S/c17-11-16(10-15-14(18)7-9-19-15)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9H,3,5,8,10-11H2
InChIKeyNSORKVIGVGUOHD-UHFFFAOYSA-N
MW400.18 g/mol
LogP5.72
Rot. Bonds3

About 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene

3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene (PubChem CID 66049420) has the molecular formula C16H16Br2S and a molecular weight of 400.18 g/mol. Its IUPAC name is 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
PubChem CID66049420
Molecular FormulaC16H16Br2S
Molecular Weight400.18 g/mol
Exact Mass397.93
IUPAC Name3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
SMILESBrCC1(Cc2sccc2Br)CCCc2ccccc21
InChIInChI=1S/C16H16Br2S/c17-11-16(10-15-14(18)7-9-19-15)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9H,3,5,8,10-11H2
InChIKeyNSORKVIGVGUOHD-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.18
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene?
The IUPAC name of 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene (CID 66049420) is 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene?
The canonical SMILES for 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene is BrCC1(Cc2sccc2Br)CCCc2ccccc21.
What is the InChIKey of 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene?
The InChIKey is NSORKVIGVGUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2S/c17-11-16(10-15-14(18)7-9-19-15)8-3-5-12-4-1-2-6-13(12)16/h1-2,4,6-7,9H,3,5,8,10-11H2.
What are the key properties of 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene?
3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene has a molecular weight of 400.18 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene is sourced from PubChem (CID 66049420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).