2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane

C24H44O2S4 — CID 71443232

IUPAC2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane
SMILESC(CCCCC1OCCO1)CCCCC1(CCCCC2SCCCS2)SCCCS1
InChIInChI=1S/C24H44O2S4/c1(2-4-6-12-22-25-16-17-26-22)3-5-8-14-24(29-20-11-21-30-24)15-9-7-13-23-27-18-10-19-28-23/h22-23H,1-21H2
InChIKeyJMPIMSYQMMFSDI-UHFFFAOYSA-N
MW492.88 g/mol
LogP8.19
Rot. Bonds15

About 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane

2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane (PubChem CID 71443232) has the molecular formula C24H44O2S4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane
PubChem CID71443232
Molecular FormulaC24H44O2S4
Molecular Weight492.88 g/mol
Exact Mass492.22
IUPAC Name2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane
SMILESC(CCCCC1OCCO1)CCCCC1(CCCCC2SCCCS2)SCCCS1
InChIInChI=1S/C24H44O2S4/c1(2-4-6-12-22-25-16-17-26-22)3-5-8-14-24(29-20-11-21-30-24)15-9-7-13-23-27-18-10-19-28-23/h22-23H,1-21H2
InChIKeyJMPIMSYQMMFSDI-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 58.19
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-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane?
The IUPAC name of 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane (CID 71443232) is 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane.
What is the SMILES notation for 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane?
The canonical SMILES for 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane is C(CCCCC1OCCO1)CCCCC1(CCCCC2SCCCS2)SCCCS1.
What is the InChIKey of 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane?
The InChIKey is JMPIMSYQMMFSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2S4/c1(2-4-6-12-22-25-16-17-26-22)3-5-8-14-24(29-20-11-21-30-24)15-9-7-13-23-27-18-10-19-28-23/h22-23H,1-21H2.
What are the key properties of 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane?
2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane has a molecular weight of 492.88 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-[4-(1,3-dithian-2-yl)butyl]-1,3-dithian-2-yl]nonyl]-1,3-dioxolane is sourced from PubChem (CID 71443232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).