2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde

C8H14OS2 — CID 154126489

IUPAC2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde
SMILESCC1CC(C)SC(C)(C=O)S1
InChIInChI=1S/C8H14OS2/c1-6-4-7(2)11-8(3,5-9)10-6/h5-7H,4H2,1-3H3
InChIKeyAAXASCFYJZHFPW-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.55
Rot. Bonds1

About 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde

2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde (PubChem CID 154126489) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde.

Molecular Properties

Compound Name2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde
PubChem CID154126489
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde
SMILESCC1CC(C)SC(C)(C=O)S1
InChIInChI=1S/C8H14OS2/c1-6-4-7(2)11-8(3,5-9)10-6/h5-7H,4H2,1-3H3
InChIKeyAAXASCFYJZHFPW-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
(4S,6R)-2-diphenylphosphoryl-2,4,6-trimethyl-1,3-dithiane
CID 101250155
2,2,4-trimethyl-1,3-dithiane 1-oxide
CID 544437
trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108
2,2,4,6,6-pentamethylpiperidine-1-carbaldehyde
CID 21292195
[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate
CID 93488674
4,6-dimethyltrithiane
CID 550009
2,5,5-trimethylthiomorpholine-4-carbaldehyde
CID 19848460
(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 97303149
(1S,2S,3R,4R)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 134923149
2,3,4,4-tetramethylcyclopentane-1-carbaldehyde
CID 74070507
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde?
The IUPAC name of 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde (CID 154126489) is 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde.
What is the SMILES notation for 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde?
The canonical SMILES for 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde is CC1CC(C)SC(C)(C=O)S1.
What is the InChIKey of 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde?
The InChIKey is AAXASCFYJZHFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-6-4-7(2)11-8(3,5-9)10-6/h5-7H,4H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde?
2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde has a molecular weight of 190.33 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde is sourced from PubChem (CID 154126489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).