4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol

C10H20O4S — CID 158845060

IUPAC4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol
SMILESC=CCS.CCCC1(OC)CCOOO1
InChIInChI=1S/C7H14O4.C3H6S/c1-3-4-7(8-2)5-6-9-11-10-7;1-2-3-4/h3-6H2,1-2H3;2,4H,1,3H2
InChIKeyIYSIRYNVEMBGNM-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.51
Rot. Bonds4

About 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol

4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol (PubChem CID 158845060) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol.

Molecular Properties

Compound Name4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol
PubChem CID158845060
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol
SMILESC=CCS.CCCC1(OC)CCOOO1
InChIInChI=1S/C7H14O4.C3H6S/c1-3-4-7(8-2)5-6-9-11-10-7;1-2-3-4/h3-6H2,1-2H3;2,4H,1,3H2
InChIKeyIYSIRYNVEMBGNM-UHFFFAOYSA-N
XLogP2.51
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-4-propyltrioxane;prop-1-ene
CID 158915075

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol?
The IUPAC name of 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol (CID 158845060) is 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol.
What is the SMILES notation for 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol?
The canonical SMILES for 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol is C=CCS.CCCC1(OC)CCOOO1.
What is the InChIKey of 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol?
The InChIKey is IYSIRYNVEMBGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4.C3H6S/c1-3-4-7(8-2)5-6-9-11-10-7;1-2-3-4/h3-6H2,1-2H3;2,4H,1,3H2.
What are the key properties of 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol?
4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol has a molecular weight of 236.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-propyltrioxane;prop-2-ene-1-thiol is sourced from PubChem (CID 158845060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).