5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one

C11H18O6S2 — CID 146637771

IUPAC5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one
SMILESO=C1OC(OCCCCOCC2CSC(O)O2)CS1
InChIInChI=1S/C11H18O6S2/c12-10-16-8(6-18-10)5-14-3-1-2-4-15-9-7-19-11(13)17-9/h8-10,12H,1-7H2
InChIKeyBHGLWWWGVKKBRI-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.42
Rot. Bonds8

About 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one

5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one (PubChem CID 146637771) has the molecular formula C11H18O6S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one
PubChem CID146637771
Molecular FormulaC11H18O6S2
Molecular Weight310.39 g/mol
Exact Mass310.05
IUPAC Name5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one
SMILESO=C1OC(OCCCCOCC2CSC(O)O2)CS1
InChIInChI=1S/C11H18O6S2/c12-10-16-8(6-18-10)5-14-3-1-2-4-15-9-7-19-11(13)17-9/h8-10,12H,1-7H2
InChIKeyBHGLWWWGVKKBRI-UHFFFAOYSA-N
XLogP1.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethoxy]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 118476387
5-[4-[(2-Hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
CID 155053901
5-[2-[(2-Hydroxy-1,3-oxathiolan-5-yl)methoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 170249416

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one (CID 146637771) is 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one is O=C1OC(OCCCCOCC2CSC(O)O2)CS1.
What is the InChIKey of 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one?
The InChIKey is BHGLWWWGVKKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S2/c12-10-16-8(6-18-10)5-14-3-1-2-4-15-9-7-19-11(13)17-9/h8-10,12H,1-7H2.
What are the key properties of 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one?
5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one has a molecular weight of 310.39 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-hydroxy-1,3-oxathiolan-5-yl)methoxy]butoxy]-1,3-oxathiolan-2-one is sourced from PubChem (CID 146637771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).