3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene

C19H19BrS — CID 79214672

IUPAC3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene
SMILESBrC1c2ccccc2CCC1CC1CSc2ccccc21
InChIInChI=1S/C19H19BrS/c20-19-14(10-9-13-5-1-2-7-17(13)19)11-15-12-21-18-8-4-3-6-16(15)18/h1-8,14-15,19H,9-12H2
InChIKeyHIODIWUDDXFANH-UHFFFAOYSA-N
MW359.33 g/mol
LogP5.96
Rot. Bonds2

About 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene

3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79214672) has the molecular formula C19H19BrS and a molecular weight of 359.33 g/mol. Its IUPAC name is 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79214672
Molecular FormulaC19H19BrS
Molecular Weight359.33 g/mol
Exact Mass358.04
IUPAC Name3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene
SMILESBrC1c2ccccc2CCC1CC1CSc2ccccc21
InChIInChI=1S/C19H19BrS/c20-19-14(10-9-13-5-1-2-7-17(13)19)11-15-12-21-18-8-4-3-6-16(15)18/h1-8,14-15,19H,9-12H2
InChIKeyHIODIWUDDXFANH-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 55.96
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-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene (CID 79214672) is 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene is BrC1c2ccccc2CCC1CC1CSc2ccccc21.
What is the InChIKey of 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is HIODIWUDDXFANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrS/c20-19-14(10-9-13-5-1-2-7-17(13)19)11-15-12-21-18-8-4-3-6-16(15)18/h1-8,14-15,19H,9-12H2.
What are the key properties of 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene?
3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 359.33 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79214672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).