2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

C14H18O4S — CID 117453858

IUPAC2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCSc1cc2c(cc1CC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C14H18O4S/c1-14(2,13(15)16)8-9-6-10-11(7-12(9)19-3)18-5-4-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyAORHCMBDOOTQIE-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.83
Rot. Bonds4

About 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (PubChem CID 117453858) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
PubChem CID117453858
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCSc1cc2c(cc1CC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C14H18O4S/c1-14(2,13(15)16)8-9-6-10-11(7-12(9)19-3)18-5-4-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyAORHCMBDOOTQIE-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid with MolForge

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Related Compounds

2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate
CID 107237251
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (CID 117453858) is 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is CSc1cc2c(cc1CC(C)(C)C(=O)O)OCCO2.
What is the InChIKey of 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The InChIKey is AORHCMBDOOTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2,13(15)16)8-9-6-10-11(7-12(9)19-3)18-5-4-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117453858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).