2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane

C17H30O4S2 — CID 23254617

IUPAC2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
SMILESC1CSC(CCCCC2OCCO2)(CCCC2OCCO2)SC1
InChIInChI=1S/C17H30O4S2/c1(5-15-18-9-10-19-15)2-7-17(22-13-4-14-23-17)8-3-6-16-20-11-12-21-16/h15-16H,1-14H2
InChIKeyWMWXOYZIPGXJGH-UHFFFAOYSA-N
MW362.56 g/mol
LogP4.03
Rot. Bonds9

About 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane

2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane (PubChem CID 23254617) has the molecular formula C17H30O4S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
PubChem CID23254617
Molecular FormulaC17H30O4S2
Molecular Weight362.56 g/mol
Exact Mass362.16
IUPAC Name2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
SMILESC1CSC(CCCCC2OCCO2)(CCCC2OCCO2)SC1
InChIInChI=1S/C17H30O4S2/c1(5-15-18-9-10-19-15)2-7-17(22-13-4-14-23-17)8-3-6-16-20-11-12-21-16/h15-16H,1-14H2
InChIKeyWMWXOYZIPGXJGH-UHFFFAOYSA-N
XLogP4.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The IUPAC name of 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane (CID 23254617) is 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane is C1CSC(CCCCC2OCCO2)(CCCC2OCCO2)SC1.
What is the InChIKey of 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The InChIKey is WMWXOYZIPGXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4S2/c1(5-15-18-9-10-19-15)2-7-17(22-13-4-14-23-17)8-3-6-16-20-11-12-21-16/h15-16H,1-14H2.
What are the key properties of 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane has a molecular weight of 362.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(1,3-dioxolan-2-yl)butyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane is sourced from PubChem (CID 23254617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).