4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde

C13H16O2S2 — CID 101433894

IUPAC4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde
SMILESCC1(COc2ccc(C=O)cc2)SCCCS1
InChIInChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)10-15-12-5-3-11(9-14)4-6-12/h3-6,9H,2,7-8,10H2,1H3
InChIKeyMZCMMXXBOGFTEU-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.46
Rot. Bonds4

About 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde

4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde (PubChem CID 101433894) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde
PubChem CID101433894
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde
SMILESCC1(COc2ccc(C=O)cc2)SCCCS1
InChIInChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)10-15-12-5-3-11(9-14)4-6-12/h3-6,9H,2,7-8,10H2,1H3
InChIKeyMZCMMXXBOGFTEU-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde?
The IUPAC name of 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde (CID 101433894) is 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde is CC1(COc2ccc(C=O)cc2)SCCCS1.
What is the InChIKey of 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde?
The InChIKey is MZCMMXXBOGFTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)10-15-12-5-3-11(9-14)4-6-12/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde?
4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde has a molecular weight of 268.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 101433894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).