2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide

C13H22O5S2 — CID 176604374

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESO=S1(=O)CCS(=O)(=O)C(CCCOC=C2CCCC2)C1
InChIInChI=1S/C13H22O5S2/c14-19(15)8-9-20(16,17)13(11-19)6-3-7-18-10-12-4-1-2-5-12/h10,13H,1-9,11H2
InChIKeyHNMLOMDVUJHBNB-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.45
Rot. Bonds5

About 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide

2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176604374) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176604374
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESO=S1(=O)CCS(=O)(=O)C(CCCOC=C2CCCC2)C1
InChIInChI=1S/C13H22O5S2/c14-19(15)8-9-20(16,17)13(11-19)6-3-7-18-10-12-4-1-2-5-12/h10,13H,1-9,11H2
InChIKeyHNMLOMDVUJHBNB-UHFFFAOYSA-N
XLogP1.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176604374) is 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide is O=S1(=O)CCS(=O)(=O)C(CCCOC=C2CCCC2)C1.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is HNMLOMDVUJHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S2/c14-19(15)8-9-20(16,17)13(11-19)6-3-7-18-10-12-4-1-2-5-12/h10,13H,1-9,11H2.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 322.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176604374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).