6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

C10H10O4S — CID 83814911

IUPAC6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESCSc1cc2c(cc1C(=O)O)OCCO2
InChIInChI=1S/C10H10O4S/c1-15-9-5-8-7(13-2-3-14-8)4-6(9)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDTIBGFDPDSNHNJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.88
Rot. Bonds2

About 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 83814911) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
PubChem CID83814911
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESCSc1cc2c(cc1C(=O)O)OCCO2
InChIInChI=1S/C10H10O4S/c1-15-9-5-8-7(13-2-3-14-8)4-6(9)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDTIBGFDPDSNHNJ-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117473217
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
CID 86878163
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978
7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
CID 116684826
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
CID 56823064
(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 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (CID 83814911) is 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is CSc1cc2c(cc1C(=O)O)OCCO2.
What is the InChIKey of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is DTIBGFDPDSNHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-15-9-5-8-7(13-2-3-14-8)4-6(9)10(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 83814911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).