(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane

C15H30O4S — CID 118336367

IUPAC(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane
SMILESCCCOC[C@H]1SC(OC)[C@@H](OCCC)[C@@H]1OCCC
InChIInChI=1S/C15H30O4S/c1-5-8-17-11-12-13(18-9-6-2)14(19-10-7-3)15(16-4)20-12/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15?/m1/s1
InChIKeyYFPOCTGWXLDBPY-JKXDFHQYSA-N
MW306.47 g/mol
LogP3.09
Rot. Bonds11

About (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane

(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane (PubChem CID 118336367) has the molecular formula C15H30O4S and a molecular weight of 306.47 g/mol. Its IUPAC name is (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane.

Molecular Properties

Compound Name(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane
PubChem CID118336367
Molecular FormulaC15H30O4S
Molecular Weight306.47 g/mol
Exact Mass306.19
IUPAC Name(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane
SMILESCCCOC[C@H]1SC(OC)[C@@H](OCCC)[C@@H]1OCCC
InChIInChI=1S/C15H30O4S/c1-5-8-17-11-12-13(18-9-6-2)14(19-10-7-3)15(16-4)20-12/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15?/m1/s1
InChIKeyYFPOCTGWXLDBPY-JKXDFHQYSA-N
XLogP3.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane?
The IUPAC name of (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane (CID 118336367) is (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane.
What is the SMILES notation for (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane?
The canonical SMILES for (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane is CCCOC[C@H]1SC(OC)[C@@H](OCCC)[C@@H]1OCCC.
What is the InChIKey of (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane?
The InChIKey is YFPOCTGWXLDBPY-JKXDFHQYSA-N. The full InChI is InChI=1S/C15H30O4S/c1-5-8-17-11-12-13(18-9-6-2)14(19-10-7-3)15(16-4)20-12/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15?/m1/s1.
What are the key properties of (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane?
(3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane has a molecular weight of 306.47 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-methoxy-3,4-dipropoxy-5-(propoxymethyl)thiolane is sourced from PubChem (CID 118336367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).