methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate

C14H16O5S — CID 115478735

IUPACmethyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate
SMILESCOC(=O)C(C1CC1)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5S/c1-17-14(15)13(9-2-3-9)20(16)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyZDDVVSIYFGXSKB-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate

methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate (PubChem CID 115478735) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate
PubChem CID115478735
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate
SMILESCOC(=O)C(C1CC1)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5S/c1-17-14(15)13(9-2-3-9)20(16)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyZDDVVSIYFGXSKB-UHFFFAOYSA-N
XLogP1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate?
The IUPAC name of methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate (CID 115478735) is methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate?
The canonical SMILES for methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate is COC(=O)C(C1CC1)S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate?
The InChIKey is ZDDVVSIYFGXSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-17-14(15)13(9-2-3-9)20(16)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate?
methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate has a molecular weight of 296.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)acetate is sourced from PubChem (CID 115478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).