1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol

C13H18O3S — CID 116831133

IUPAC1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C13H18O3S/c1-9-7-12-13(16-5-4-15-12)8-10(9)11(14)3-6-17-2/h7-8,11,14H,3-6H2,1-2H3
InChIKeyYAWUDTPOFFSYNJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.55
Rot. Bonds4

About 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol (PubChem CID 116831133) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol
PubChem CID116831133
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C13H18O3S/c1-9-7-12-13(16-5-4-15-12)8-10(9)11(14)3-6-17-2/h7-8,11,14H,3-6H2,1-2H3
InChIKeyYAWUDTPOFFSYNJ-UHFFFAOYSA-N
XLogP2.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
CID 116830211
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
CID 116909433
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 116933893
1-(2-chloro-5-fluoro-4-methylphenyl)-3-methylsulfanylpropan-1-ol
CID 116831182
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
CID 119297709
1-(3,5-dimethylphenyl)-3-methylsulfanylpropan-1-ol
CID 63900161
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
1-(3,4-dihydro-2H-pyran-6-yl)-3-methylsulfanylpropan-1-ol
CID 102646549

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol?
The IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol (CID 116831133) is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol is CSCCC(O)c1cc2c(cc1C)OCCO2.
What is the InChIKey of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol?
The InChIKey is YAWUDTPOFFSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9-7-12-13(16-5-4-15-12)8-10(9)11(14)3-6-17-2/h7-8,11,14H,3-6H2,1-2H3.
What are the key properties of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol?
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 116831133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).