ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine

C12H18O2 — CID 54339181

IUPACethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
SMILESCC.CCC1COc2ccccc2O1
InChIInChI=1S/C10H12O2.C2H6/c1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-2/h3-6,8H,2,7H2,1H3;1-2H3
InChIKeyTXSJKAFTOMXUKG-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.26
Rot. Bonds1

About ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine

ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 54339181) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Nameethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
PubChem CID54339181
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
SMILESCC.CCC1COc2ccccc2O1
InChIInChI=1S/C10H12O2.C2H6/c1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-2/h3-6,8H,2,7H2,1H3;1-2H3
InChIKeyTXSJKAFTOMXUKG-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclobutan-1-amine
CID 23571445
2,3-dihydro-1,4-benzodioxin-3-ylmethanol;ethane;3-ethyl-3,4-dihydro-2H-chromene;methane
CID 159685648
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclopentan-1-amine
CID 64502068

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine (CID 54339181) is ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine is CC.CCC1COc2ccccc2O1.
What is the InChIKey of ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is TXSJKAFTOMXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C2H6/c1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-2/h3-6,8H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine?
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 194.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 54339181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).