2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde

C14H18O2S2 — CID 59591538

IUPAC2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde
SMILESO=CCC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C14H18O2S2/c15-9-8-14(17-10-1-11-18-14)7-6-12-2-4-13(16)5-3-12/h2-5,9,16H,1,6-8,10-11H2
InChIKeyRHTBXBKFGLSGKK-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.48
Rot. Bonds5

About 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde

2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde (PubChem CID 59591538) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde
PubChem CID59591538
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde
SMILESO=CCC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C14H18O2S2/c15-9-8-14(17-10-1-11-18-14)7-6-12-2-4-13(16)5-3-12/h2-5,9,16H,1,6-8,10-11H2
InChIKeyRHTBXBKFGLSGKK-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.48
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 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde?
The IUPAC name of 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde (CID 59591538) is 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde is O=CCC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde?
The InChIKey is RHTBXBKFGLSGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c15-9-8-14(17-10-1-11-18-14)7-6-12-2-4-13(16)5-3-12/h2-5,9,16H,1,6-8,10-11H2.
What are the key properties of 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde?
2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde has a molecular weight of 282.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde is sourced from PubChem (CID 59591538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).