3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol

C12H16O4S — CID 79683293

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1COc2ccccc2O1
InChIInChI=1S/C12H16O4S/c13-5-9(14)7-17-8-10-6-15-11-3-1-2-4-12(11)16-10/h1-4,9-10,13-14H,5-8H2
InChIKeyQIUCBHMHADTEJJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.91
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79683293) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79683293
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1COc2ccccc2O1
InChIInChI=1S/C12H16O4S/c13-5-9(14)7-17-8-10-6-15-11-3-1-2-4-12(11)16-10/h1-4,9-10,13-14H,5-8H2
InChIKeyQIUCBHMHADTEJJ-UHFFFAOYSA-N
XLogP0.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 66105777
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
CID 66288234
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
CID 3037937
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
CID 77061065
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682199
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol (CID 79683293) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is QIUCBHMHADTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-5-9(14)7-17-8-10-6-15-11-3-1-2-4-12(11)16-10/h1-4,9-10,13-14H,5-8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 256.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).