5,6-dimethyl-1,4-dithiane-2-carbaldehyde

C7H12OS2 — CID 130591103

IUPAC5,6-dimethyl-1,4-dithiane-2-carbaldehyde
SMILESCC1SCC(C=O)SC1C
InChIInChI=1S/C7H12OS2/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3
InChIKeyQSKOSGQNIXBDOG-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.81
Rot. Bonds1

About 5,6-dimethyl-1,4-dithiane-2-carbaldehyde

5,6-dimethyl-1,4-dithiane-2-carbaldehyde (PubChem CID 130591103) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 5,6-dimethyl-1,4-dithiane-2-carbaldehyde.

Molecular Properties

Compound Name5,6-dimethyl-1,4-dithiane-2-carbaldehyde
PubChem CID130591103
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name5,6-dimethyl-1,4-dithiane-2-carbaldehyde
SMILESCC1SCC(C=O)SC1C
InChIInChI=1S/C7H12OS2/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3
InChIKeyQSKOSGQNIXBDOG-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.81
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

Methional
CID 18635
Butanal, 3-(ethylthio)-
CID 160141
3-Dimethylsulfoniopropionaldehyde
CID 19824238
3-(Ethylsulfanyl)propanal
CID 229467
Acetaldehyde, (butylthio)-
CID 11083925
2-(Propylthio)ethanal
CID 12356805
3-(Butylthio)propionaldehyde
CID 88030
S-(3-Oxopropyl) ethanethioate
CID 538409
1,3-Dithiane-2-carboxaldehyde
CID 637976
1,3-Dithiane-2-carboxaldehyde, 2-methyl-
CID 3691209
3-Tert-butylsulfanylpropanal
CID 225967
2-(3-Oxo-propylsulfanylcarbonyl)-ethanethiolate
CID 5289078

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,4-dithiane-2-carbaldehyde?
The IUPAC name of 5,6-dimethyl-1,4-dithiane-2-carbaldehyde (CID 130591103) is 5,6-dimethyl-1,4-dithiane-2-carbaldehyde.
What is the SMILES notation for 5,6-dimethyl-1,4-dithiane-2-carbaldehyde?
The canonical SMILES for 5,6-dimethyl-1,4-dithiane-2-carbaldehyde is CC1SCC(C=O)SC1C.
What is the InChIKey of 5,6-dimethyl-1,4-dithiane-2-carbaldehyde?
The InChIKey is QSKOSGQNIXBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-5-6(2)10-7(3-8)4-9-5/h3,5-7H,4H2,1-2H3.
What are the key properties of 5,6-dimethyl-1,4-dithiane-2-carbaldehyde?
5,6-dimethyl-1,4-dithiane-2-carbaldehyde has a molecular weight of 176.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,4-dithiane-2-carbaldehyde is sourced from PubChem (CID 130591103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).