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

C12H16O3S — CID 116830211

IUPAC1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
SMILESCSCC(O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H16O3S/c1-8-5-11-12(15-4-3-14-11)6-9(8)10(13)7-16-2/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyBAKWFFPDQFTCSC-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.16
Rot. Bonds3

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

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol (PubChem CID 116830211) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol.

Molecular Properties

Compound Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
PubChem CID116830211
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
SMILESCSCC(O)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H16O3S/c1-8-5-11-12(15-4-3-14-11)6-9(8)10(13)7-16-2/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyBAKWFFPDQFTCSC-UHFFFAOYSA-N
XLogP2.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.16
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)-3-methylsulfanylpropan-1-ol
CID 116831133
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
CID 116909433
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
1-(5-fluoro-2-methylphenyl)-2-methylsulfanylethanol
CID 62791337
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
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

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol?
The IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol (CID 116830211) is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol.
What is the SMILES notation for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol?
The canonical SMILES for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol is CSCC(O)c1cc2c(cc1C)OCCO2.
What is the InChIKey of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol?
The InChIKey is BAKWFFPDQFTCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-5-11-12(15-4-3-14-11)6-9(8)10(13)7-16-2/h5-6,10,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol?
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol has a molecular weight of 240.32 g/mol, XLogP of 2.16, 3 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)-2-methylsulfanylethanol is sourced from PubChem (CID 116830211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).