(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol

C10H20O4S — CID 91172184

IUPAC(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol
SMILESCCOC(SCC)[C@@H]1OC(C)OC[C@H]1O
InChIInChI=1S/C10H20O4S/c1-4-12-10(15-5-2)9-8(11)6-13-7(3)14-9/h7-11H,4-6H2,1-3H3/t7?,8-,9-,10?/m1/s1
InChIKeyIASUBJNQLPMOPZ-DSAQSWLYSA-N
MW236.33 g/mol
LogP1.22
Rot. Bonds5

About (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol

(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol (PubChem CID 91172184) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol
PubChem CID91172184
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol
SMILESCCOC(SCC)[C@@H]1OC(C)OC[C@H]1O
InChIInChI=1S/C10H20O4S/c1-4-12-10(15-5-2)9-8(11)6-13-7(3)14-9/h7-11H,4-6H2,1-3H3/t7?,8-,9-,10?/m1/s1
InChIKeyIASUBJNQLPMOPZ-DSAQSWLYSA-N
XLogP1.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol?
The IUPAC name of (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol (CID 91172184) is (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol is CCOC(SCC)[C@@H]1OC(C)OC[C@H]1O.
What is the InChIKey of (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol?
The InChIKey is IASUBJNQLPMOPZ-DSAQSWLYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-12-10(15-5-2)9-8(11)6-13-7(3)14-9/h7-11H,4-6H2,1-3H3/t7?,8-,9-,10?/m1/s1.
What are the key properties of (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol?
(4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol has a molecular weight of 236.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[ethoxy(ethylsulfanyl)methyl]-2-methyl-1,3-dioxan-5-ol is sourced from PubChem (CID 91172184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).