(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione

C15H15BrO2S — CID 134391896

IUPAC(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione
SMILESCC(=O)[C@@H](C)CC(=O)c1cc2cc(C)c(Br)cc2s1
InChIInChI=1S/C15H15BrO2S/c1-8(10(3)17)5-13(18)15-6-11-4-9(2)12(16)7-14(11)19-15/h4,6-8H,5H2,1-3H3/t8-/m0/s1
InChIKeyRIZYAEVETSMVQY-QMMMGPOBSA-N
MW339.25 g/mol
LogP4.77
Rot. Bonds4

About (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione

(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione (PubChem CID 134391896) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione.

Molecular Properties

Compound Name(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione
PubChem CID134391896
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione
SMILESCC(=O)[C@@H](C)CC(=O)c1cc2cc(C)c(Br)cc2s1
InChIInChI=1S/C15H15BrO2S/c1-8(10(3)17)5-13(18)15-6-11-4-9(2)12(16)7-14(11)19-15/h4,6-8H,5H2,1-3H3/t8-/m0/s1
InChIKeyRIZYAEVETSMVQY-QMMMGPOBSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one
CID 134417107
1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 160702023
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723
CID 142319800
CID 142319800
(3R)-1-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-methylpentane-1,4-dione
CID 157162409
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate
CID 139532066
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione?
The IUPAC name of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione (CID 134391896) is (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione.
What is the SMILES notation for (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione?
The canonical SMILES for (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione is CC(=O)[C@@H](C)CC(=O)c1cc2cc(C)c(Br)cc2s1.
What is the InChIKey of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione?
The InChIKey is RIZYAEVETSMVQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-8(10(3)17)5-13(18)15-6-11-4-9(2)12(16)7-14(11)19-15/h4,6-8H,5H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione?
(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione has a molecular weight of 339.25 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione is sourced from PubChem (CID 134391896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).