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

C13H16O2S2 — CID 10611988

IUPAC4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde
SMILESCC1(C(O)c2ccc(C=O)cc2)SCCCS1
InChIInChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)12(15)11-5-3-10(9-14)4-6-11/h3-6,9,12,15H,2,7-8H2,1H3
InChIKeyHLJGVEPGFBJBJI-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.12
Rot. Bonds3

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

4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde (PubChem CID 10611988) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde
PubChem CID10611988
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde
SMILESCC1(C(O)c2ccc(C=O)cc2)SCCCS1
InChIInChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)12(15)11-5-3-10(9-14)4-6-11/h3-6,9,12,15H,2,7-8H2,1H3
InChIKeyHLJGVEPGFBJBJI-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde?
The IUPAC name of 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde (CID 10611988) is 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde is CC1(C(O)c2ccc(C=O)cc2)SCCCS1.
What is the InChIKey of 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde?
The InChIKey is HLJGVEPGFBJBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-13(16-7-2-8-17-13)12(15)11-5-3-10(9-14)4-6-11/h3-6,9,12,15H,2,7-8H2,1H3.
What are the key properties of 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde?
4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde has a molecular weight of 268.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 10611988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).