methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate

C11H12O4S — CID 18989129

IUPACmethyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1CSC)OCO2
InChIInChI=1S/C11H12O4S/c1-13-11(12)7-3-4-9-10(15-6-14-9)8(7)5-16-2/h3-4H,5-6H2,1-2H3
InChIKeyQZTJTKSPWSNXKR-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate

methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 18989129) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
PubChem CID18989129
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1CSC)OCO2
InChIInChI=1S/C11H12O4S/c1-13-11(12)7-3-4-9-10(15-6-14-9)8(7)5-16-2/h3-4H,5-6H2,1-2H3
InChIKeyQZTJTKSPWSNXKR-UHFFFAOYSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate (CID 18989129) is methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1ccc2c(c1CSC)OCO2.
What is the InChIKey of methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is QZTJTKSPWSNXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-13-11(12)7-3-4-9-10(15-6-14-9)8(7)5-16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate?
methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18989129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).