5-methoxy-6-methylsulfanyl-1,3-benzodioxole

C9H10O3S — CID 123594562

IUPAC5-methoxy-6-methylsulfanyl-1,3-benzodioxole
SMILESCOc1cc2c(cc1SC)OCO2
InChIInChI=1S/C9H10O3S/c1-10-8-3-6-7(12-5-11-6)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKeyNMHHFHHLXWVZCZ-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.15
Rot. Bonds2

About 5-methoxy-6-methylsulfanyl-1,3-benzodioxole

5-methoxy-6-methylsulfanyl-1,3-benzodioxole (PubChem CID 123594562) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 5-methoxy-6-methylsulfanyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-methoxy-6-methylsulfanyl-1,3-benzodioxole
PubChem CID123594562
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name5-methoxy-6-methylsulfanyl-1,3-benzodioxole
SMILESCOc1cc2c(cc1SC)OCO2
InChIInChI=1S/C9H10O3S/c1-10-8-3-6-7(12-5-11-6)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKeyNMHHFHHLXWVZCZ-UHFFFAOYSA-N
XLogP2.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
5-ethenyl-6-methoxy-1,3-benzodioxole
CID 102182518
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
1,1'-biphenyl;2-methoxy-3-methylsulfanylnaphthalene
CID 157140153
1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
CID 132988636
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
3-fluoro-4-(6-methoxy-1,3-benzodioxol-5-yl)pyridine
CID 163311853
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methylsulfanyl-1,3-benzodioxole?
The IUPAC name of 5-methoxy-6-methylsulfanyl-1,3-benzodioxole (CID 123594562) is 5-methoxy-6-methylsulfanyl-1,3-benzodioxole.
What is the SMILES notation for 5-methoxy-6-methylsulfanyl-1,3-benzodioxole?
The canonical SMILES for 5-methoxy-6-methylsulfanyl-1,3-benzodioxole is COc1cc2c(cc1SC)OCO2.
What is the InChIKey of 5-methoxy-6-methylsulfanyl-1,3-benzodioxole?
The InChIKey is NMHHFHHLXWVZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-10-8-3-6-7(12-5-11-6)4-9(8)13-2/h3-4H,5H2,1-2H3.
What are the key properties of 5-methoxy-6-methylsulfanyl-1,3-benzodioxole?
5-methoxy-6-methylsulfanyl-1,3-benzodioxole has a molecular weight of 198.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methylsulfanyl-1,3-benzodioxole is sourced from PubChem (CID 123594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).