3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one

C12H14O2 — CID 90910202

IUPAC3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
SMILESCC[C@H](C)C1OC(=O)c2ccccc21
InChIInChI=1S/C12H14O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-8,11H,3H2,1-2H3/t8-,11?/m0/s1
InChIKeyDJPDBBJLOQQLHE-YMNIQAILSA-N
MW190.24 g/mol
LogP2.94
Rot. Bonds2

About 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one

3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 90910202) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
PubChem CID90910202
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
SMILESCC[C@H](C)C1OC(=O)c2ccccc21
InChIInChI=1S/C12H14O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-8,11H,3H2,1-2H3/t8-,11?/m0/s1
InChIKeyDJPDBBJLOQQLHE-YMNIQAILSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one (CID 90910202) is 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one is CC[C@H](C)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is DJPDBBJLOQQLHE-YMNIQAILSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-8,11H,3H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one?
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 90910202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).