2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol

C8H16O4S — CID 126760190

IUPAC2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol
SMILESCCCSCC1OCC(O)C(O)O1
InChIInChI=1S/C8H16O4S/c1-2-3-13-5-7-11-4-6(9)8(10)12-7/h6-10H,2-5H2,1H3
InChIKeyZHRWWZDLIPOSTH-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.18
Rot. Bonds4

About 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol

2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol (PubChem CID 126760190) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol
PubChem CID126760190
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol
SMILESCCCSCC1OCC(O)C(O)O1
InChIInChI=1S/C8H16O4S/c1-2-3-13-5-7-11-4-6(9)8(10)12-7/h6-10H,2-5H2,1H3
InChIKeyZHRWWZDLIPOSTH-UHFFFAOYSA-N
XLogP0.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol?
The IUPAC name of 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol (CID 126760190) is 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol.
What is the SMILES notation for 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol?
The canonical SMILES for 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol is CCCSCC1OCC(O)C(O)O1.
What is the InChIKey of 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol?
The InChIKey is ZHRWWZDLIPOSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-2-3-13-5-7-11-4-6(9)8(10)12-7/h6-10H,2-5H2,1H3.
What are the key properties of 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol?
2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol has a molecular weight of 208.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-1,3-dioxane-4,5-diol is sourced from PubChem (CID 126760190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).