1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone

C16H14Br2OS — CID 114964210

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
SMILESO=C(CC1CCCc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H14Br2OS/c17-13-9-15(20-16(13)18)14(19)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11H,3,5-6,8H2
InChIKeyBFDWKBFLBCNMMT-UHFFFAOYSA-N
MW414.16 g/mol
LogP5.97
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone

1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone (PubChem CID 114964210) has the molecular formula C16H14Br2OS and a molecular weight of 414.16 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
PubChem CID114964210
Molecular FormulaC16H14Br2OS
Molecular Weight414.16 g/mol
Exact Mass411.91
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
SMILESO=C(CC1CCCc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H14Br2OS/c17-13-9-15(20-16(13)18)14(19)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11H,3,5-6,8H2
InChIKeyBFDWKBFLBCNMMT-UHFFFAOYSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone (CID 114964210) is 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone is O=C(CC1CCCc2ccccc21)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The InChIKey is BFDWKBFLBCNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2OS/c17-13-9-15(20-16(13)18)14(19)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11H,3,5-6,8H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone has a molecular weight of 414.16 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone is sourced from PubChem (CID 114964210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).