2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole

C10H12O2S — CID 19022409

IUPAC2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole
SMILESCSc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C10H12O2S/c1-10(2)11-8-5-4-7(13-3)6-9(8)12-10/h4-6H,1-3H3
InChIKeyRARBEEPFNXYAGR-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.92
Rot. Bonds1

About 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole

2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole (PubChem CID 19022409) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole
PubChem CID19022409
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole
SMILESCSc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C10H12O2S/c1-10(2)11-8-5-4-7(13-3)6-9(8)12-10/h4-6H,1-3H3
InChIKeyRARBEEPFNXYAGR-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole?
The IUPAC name of 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole (CID 19022409) is 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole.
What is the SMILES notation for 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole?
The canonical SMILES for 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole is CSc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole?
The InChIKey is RARBEEPFNXYAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(2)11-8-5-4-7(13-3)6-9(8)12-10/h4-6H,1-3H3.
What are the key properties of 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole?
2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole has a molecular weight of 196.27 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylsulfanyl-1,3-benzodioxole is sourced from PubChem (CID 19022409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).