(3S)-3-propan-2-yl-3H-2-benzofuran-1-one

C11H12O2 — CID 102418556

IUPAC(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
SMILESCC(C)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeySJTVAYOMOLUGTG-JTQLQIEISA-N
MW176.22 g/mol
LogP2.55
Rot. Bonds1

About (3S)-3-propan-2-yl-3H-2-benzofuran-1-one

(3S)-3-propan-2-yl-3H-2-benzofuran-1-one (PubChem CID 102418556) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
PubChem CID102418556
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
SMILESCC(C)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C11H12O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeySJTVAYOMOLUGTG-JTQLQIEISA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
CID 86305943
3-(1-nitropropyl)-3H-2-benzofuran-1-one
CID 12901823
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one
CID 5256227
3-[hydroxy-(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 3261908
3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
CID 91824416

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yl-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-propan-2-yl-3H-2-benzofuran-1-one (CID 102418556) is (3S)-3-propan-2-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-propan-2-yl-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-propan-2-yl-3H-2-benzofuran-1-one is CC(C)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-propan-2-yl-3H-2-benzofuran-1-one?
The InChIKey is SJTVAYOMOLUGTG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-7,10H,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-propan-2-yl-3H-2-benzofuran-1-one?
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one has a molecular weight of 176.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 102418556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).