2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde

C11H20OS2 — CID 11851262

IUPAC2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde
SMILESCCCCCC1(CC=O)SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h8H,2-7,9-10H2,1H3
InChIKeySGMKZZUYHHXCQK-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.72
Rot. Bonds6

About 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde

2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde (PubChem CID 11851262) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde
PubChem CID11851262
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde
SMILESCCCCCC1(CC=O)SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h8H,2-7,9-10H2,1H3
InChIKeySGMKZZUYHHXCQK-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-pentyl-1,3-dithian-2-yl)acetaldehyde?
The IUPAC name of 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde (CID 11851262) is 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde.
What is the SMILES notation for 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde?
The canonical SMILES for 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde is CCCCCC1(CC=O)SCCCS1.
What is the InChIKey of 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde?
The InChIKey is SGMKZZUYHHXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-2-3-4-6-11(7-8-12)13-9-5-10-14-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde?
2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde has a molecular weight of 232.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentyl-1,3-dithian-2-yl)acetaldehyde is sourced from PubChem (CID 11851262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).