4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione

C17H28O7S4 — CID 18723822

About 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione

4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione (PubChem CID 18723822) has the molecular formula C17H28O7S4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione.

Molecular Properties

• Compound Name: 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione
• PubChem CID: 18723822
• Molecular Formula: C17H28O7S4
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.07
• IUPAC Name: 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione
• SMILES: OC(COCCCOCC1CSC(=S)O1)COCCCOCC1COC(=S)S1
• InChI: InChI=1S/C17H28O7S4/c18-13(7-19-3-1-5-21-9-14-12-27-17(26)24-14)8-20-4-2-6-22-10-15-11-23-16(25)28-15/h13-15,18H,1-12H2
• InChIKey: VILKQPCAFLKEQV-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione?

The IUPAC name of 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione (CID 18723822) is 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione.

What is the SMILES notation for 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione?

The canonical SMILES for 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione is OC(COCCCOCC1CSC(=S)O1)COCCCOCC1COC(=S)S1.

What is the InChIKey of 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione?

The InChIKey is VILKQPCAFLKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7S4/c18-13(7-19-3-1-5-21-9-14-12-27-17(26)24-14)8-20-4-2-6-22-10-15-11-23-16(25)28-15/h13-15,18H,1-12H2.

What are the key properties of 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione?

4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione has a molecular weight of 472.67 g/mol, XLogP of 2.03, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-hydroxy-3-[3-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]propoxy]propoxy]propoxymethyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 18723822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).