(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one

C14H15BrO2S — CID 134417107

IUPAC(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one
SMILESCc1cc2cc(C(=O)C[C@H](C)CO)sc2cc1Br
InChIInChI=1S/C14H15BrO2S/c1-8(7-16)3-12(17)14-5-10-4-9(2)11(15)6-13(10)18-14/h4-6,8,16H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyDGJFYYCTHKJAMT-QMMMGPOBSA-N
MW327.24 g/mol
LogP4.17
Rot. Bonds4

About (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one

(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one (PubChem CID 134417107) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one
PubChem CID134417107
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one
SMILESCc1cc2cc(C(=O)C[C@H](C)CO)sc2cc1Br
InChIInChI=1S/C14H15BrO2S/c1-8(7-16)3-12(17)14-5-10-4-9(2)11(15)6-13(10)18-14/h4-6,8,16H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyDGJFYYCTHKJAMT-QMMMGPOBSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one?
The IUPAC name of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one (CID 134417107) is (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one is Cc1cc2cc(C(=O)C[C@H](C)CO)sc2cc1Br.
What is the InChIKey of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one?
The InChIKey is DGJFYYCTHKJAMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-8(7-16)3-12(17)14-5-10-4-9(2)11(15)6-13(10)18-14/h4-6,8,16H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one?
(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one has a molecular weight of 327.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 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)-4-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 134417107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).