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

C11H12O4S — CID 117353201

IUPAC2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESCSc1cc2c(cc1CC(=O)O)OCCO2
InChIInChI=1S/C11H12O4S/c1-16-10-6-9-8(14-2-3-15-9)4-7(10)5-11(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyVLYPZSNCXCHIGB-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.81
Rot. Bonds3

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

2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (PubChem CID 117353201) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
PubChem CID117353201
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESCSc1cc2c(cc1CC(=O)O)OCCO2
InChIInChI=1S/C11H12O4S/c1-16-10-6-9-8(14-2-3-15-9)4-7(10)5-11(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyVLYPZSNCXCHIGB-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683
(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
CID 120511015
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The IUPAC name of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (CID 117353201) is 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.
What is the SMILES notation for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The canonical SMILES for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is CSc1cc2c(cc1CC(=O)O)OCCO2.
What is the InChIKey of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The InChIKey is VLYPZSNCXCHIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-16-10-6-9-8(14-2-3-15-9)4-7(10)5-11(12)13/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid has a molecular weight of 240.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is sourced from PubChem (CID 117353201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).