1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one

C10H12Br2OS — CID 79602122

IUPAC1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1scc(Br)c1Br
InChIInChI=1S/C10H12Br2OS/c1-6(2)3-4-8(13)10-9(12)7(11)5-14-10/h5-6H,3-4H2,1-2H3
InChIKeyFSSOQYKIWJPDNM-UHFFFAOYSA-N
MW340.08 g/mol
LogP4.89
Rot. Bonds4

About 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one

1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one (PubChem CID 79602122) has the molecular formula C10H12Br2OS and a molecular weight of 340.08 g/mol. Its IUPAC name is 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one
PubChem CID79602122
Molecular FormulaC10H12Br2OS
Molecular Weight340.08 g/mol
Exact Mass337.90
IUPAC Name1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1scc(Br)c1Br
InChIInChI=1S/C10H12Br2OS/c1-6(2)3-4-8(13)10-9(12)7(11)5-14-10/h5-6H,3-4H2,1-2H3
InChIKeyFSSOQYKIWJPDNM-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one (CID 79602122) is 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one is CC(C)CCC(=O)c1scc(Br)c1Br.
What is the InChIKey of 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one?
The InChIKey is FSSOQYKIWJPDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2OS/c1-6(2)3-4-8(13)10-9(12)7(11)5-14-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one?
1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one has a molecular weight of 340.08 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one is sourced from PubChem (CID 79602122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).