1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one

C14H12BrClOS — CID 81275345

IUPAC1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2cc(Cl)ccc2Br)s1
InChIInChI=1S/C14H12BrClOS/c1-2-3-12(17)14-7-6-13(18-14)10-8-9(16)4-5-11(10)15/h4-8H,2-3H2,1H3
InChIKeyNXNNCBQRFLNHGL-UHFFFAOYSA-N
MW343.67 g/mol
LogP5.81
Rot. Bonds4

About 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one

1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one (PubChem CID 81275345) has the molecular formula C14H12BrClOS and a molecular weight of 343.67 g/mol. Its IUPAC name is 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one
PubChem CID81275345
Molecular FormulaC14H12BrClOS
Molecular Weight343.67 g/mol
Exact Mass341.95
IUPAC Name1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2cc(Cl)ccc2Br)s1
InChIInChI=1S/C14H12BrClOS/c1-2-3-12(17)14-7-6-13(18-14)10-8-9(16)4-5-11(10)15/h4-8H,2-3H2,1H3
InChIKeyNXNNCBQRFLNHGL-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one?
The IUPAC name of 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one (CID 81275345) is 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one is CCCC(=O)c1ccc(-c2cc(Cl)ccc2Br)s1.
What is the InChIKey of 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one?
The InChIKey is NXNNCBQRFLNHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClOS/c1-2-3-12(17)14-7-6-13(18-14)10-8-9(16)4-5-11(10)15/h4-8H,2-3H2,1H3.
What are the key properties of 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one?
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one has a molecular weight of 343.67 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]butan-1-one is sourced from PubChem (CID 81275345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).