2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene

C19H13BrS — CID 165345944

IUPAC2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene
SMILESCc1ccc2cc(-c3ccc(Br)c4ccccc34)sc2c1
InChIInChI=1S/C19H13BrS/c1-12-6-7-13-11-19(21-18(13)10-12)16-8-9-17(20)15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeySLFNNAHVHUBGTR-UHFFFAOYSA-N
MW353.28 g/mol
LogP6.79
Rot. Bonds1

About 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene

2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene (PubChem CID 165345944) has the molecular formula C19H13BrS and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene
PubChem CID165345944
Molecular FormulaC19H13BrS
Molecular Weight353.28 g/mol
Exact Mass351.99
IUPAC Name2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene
SMILESCc1ccc2cc(-c3ccc(Br)c4ccccc34)sc2c1
InChIInChI=1S/C19H13BrS/c1-12-6-7-13-11-19(21-18(13)10-12)16-8-9-17(20)15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeySLFNNAHVHUBGTR-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene (CID 165345944) is 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene is Cc1ccc2cc(-c3ccc(Br)c4ccccc34)sc2c1.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene?
The InChIKey is SLFNNAHVHUBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrS/c1-12-6-7-13-11-19(21-18(13)10-12)16-8-9-17(20)15-5-3-2-4-14(15)16/h2-11H,1H3.
What are the key properties of 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene?
2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene has a molecular weight of 353.28 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene is sourced from PubChem (CID 165345944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).