(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone

C16H11BrOS — CID 79802342

IUPAC(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H11BrOS/c1-10-8-19-9-14(10)16(18)13-6-7-15(17)12-5-3-2-4-11(12)13/h2-9H,1H3
InChIKeyCYZZKSQPBNNJBZ-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.20
Rot. Bonds2

About (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone

(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone (PubChem CID 79802342) has the molecular formula C16H11BrOS and a molecular weight of 331.23 g/mol. Its IUPAC name is (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone
PubChem CID79802342
Molecular FormulaC16H11BrOS
Molecular Weight331.23 g/mol
Exact Mass329.97
IUPAC Name(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H11BrOS/c1-10-8-19-9-14(10)16(18)13-6-7-15(17)12-5-3-2-4-11(12)13/h2-9H,1H3
InChIKeyCYZZKSQPBNNJBZ-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone?
The IUPAC name of (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone (CID 79802342) is (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone?
The InChIKey is CYZZKSQPBNNJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrOS/c1-10-8-19-9-14(10)16(18)13-6-7-15(17)12-5-3-2-4-11(12)13/h2-9H,1H3.
What are the key properties of (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone?
(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone has a molecular weight of 331.23 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 79802342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).