2-methyl-1,3-dithiane-2-carbaldehyde

C6H10OS2 — CID 3691209

IUPAC2-methyl-1,3-dithiane-2-carbaldehyde
SMILESCC1(C=O)SCCCS1
InChIInChI=1S/C6H10OS2/c1-6(5-7)8-3-2-4-9-6/h5H,2-4H2,1H3
InChIKeyMPTGKIPTVOWUDD-UHFFFAOYSA-N
MW162.28 g/mol
LogP1.77
Rot. Bonds1

About 2-methyl-1,3-dithiane-2-carbaldehyde

2-methyl-1,3-dithiane-2-carbaldehyde (PubChem CID 3691209) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is 2-methyl-1,3-dithiane-2-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,3-dithiane-2-carbaldehyde
PubChem CID3691209
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name2-methyl-1,3-dithiane-2-carbaldehyde
SMILESCC1(C=O)SCCCS1
InChIInChI=1S/C6H10OS2/c1-6(5-7)8-3-2-4-9-6/h5H,2-4H2,1H3
InChIKeyMPTGKIPTVOWUDD-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dithiane-2-carbaldehyde?
The IUPAC name of 2-methyl-1,3-dithiane-2-carbaldehyde (CID 3691209) is 2-methyl-1,3-dithiane-2-carbaldehyde.
What is the SMILES notation for 2-methyl-1,3-dithiane-2-carbaldehyde?
The canonical SMILES for 2-methyl-1,3-dithiane-2-carbaldehyde is CC1(C=O)SCCCS1.
What is the InChIKey of 2-methyl-1,3-dithiane-2-carbaldehyde?
The InChIKey is MPTGKIPTVOWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS2/c1-6(5-7)8-3-2-4-9-6/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,3-dithiane-2-carbaldehyde?
2-methyl-1,3-dithiane-2-carbaldehyde has a molecular weight of 162.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dithiane-2-carbaldehyde is sourced from PubChem (CID 3691209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).