6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine

C12H16O2 — CID 89291173

IUPAC6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCC[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O2/c1-3-9(2)10-4-5-11-12(8-10)14-7-6-13-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyQPTGPRNKOMZDCF-VIFPVBQESA-N
MW192.26 g/mol
LogP2.97
Rot. Bonds2

About 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine

6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 89291173) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID89291173
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCC[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O2/c1-3-9(2)10-4-5-11-12(8-10)14-7-6-13-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyQPTGPRNKOMZDCF-VIFPVBQESA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine (CID 89291173) is 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine is CC[C@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QPTGPRNKOMZDCF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9(2)10-4-5-11-12(8-10)14-7-6-13-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine?
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 192.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 89291173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).