1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol

C12H16O3S — CID 117353690

IUPAC1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
SMILESCSc1c(CC(C)O)ccc2c1OCCO2
InChIInChI=1S/C12H16O3S/c1-8(13)7-9-3-4-10-11(12(9)16-2)15-6-5-14-10/h3-4,8,13H,5-7H2,1-2H3
InChIKeyLFMULKNPIAWTEJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.10
Rot. Bonds3

About 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol

1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol (PubChem CID 117353690) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
PubChem CID117353690
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
SMILESCSc1c(CC(C)O)ccc2c1OCCO2
InChIInChI=1S/C12H16O3S/c1-8(13)7-9-3-4-10-11(12(9)16-2)15-6-5-14-10/h3-4,8,13H,5-7H2,1-2H3
InChIKeyLFMULKNPIAWTEJ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 117346568
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
CID 117329270
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 117321785
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The IUPAC name of 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol (CID 117353690) is 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol.
What is the SMILES notation for 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The canonical SMILES for 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol is CSc1c(CC(C)O)ccc2c1OCCO2.
What is the InChIKey of 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The InChIKey is LFMULKNPIAWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(13)7-9-3-4-10-11(12(9)16-2)15-6-5-14-10/h3-4,8,13H,5-7H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol has a molecular weight of 240.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol is sourced from PubChem (CID 117353690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).