3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal

C13H16O3S — CID 58716572

IUPAC3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal
SMILESCC1(c2ccc(SCCC=O)cc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-8-9-16-13)11-3-5-12(6-4-11)17-10-2-7-14/h3-7H,2,8-10H2,1H3
InChIKeyTXUCZIWXDFYAMS-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.59
Rot. Bonds5

About 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal

3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal (PubChem CID 58716572) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal.

Molecular Properties

Compound Name3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal
PubChem CID58716572
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal
SMILESCC1(c2ccc(SCCC=O)cc2)OCCO1
InChIInChI=1S/C13H16O3S/c1-13(15-8-9-16-13)11-3-5-12(6-4-11)17-10-2-7-14/h3-7H,2,8-10H2,1H3
InChIKeyTXUCZIWXDFYAMS-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal?
The IUPAC name of 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal (CID 58716572) is 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal.
What is the SMILES notation for 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal?
The canonical SMILES for 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal is CC1(c2ccc(SCCC=O)cc2)OCCO1.
What is the InChIKey of 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal?
The InChIKey is TXUCZIWXDFYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(15-8-9-16-13)11-3-5-12(6-4-11)17-10-2-7-14/h3-7H,2,8-10H2,1H3.
What are the key properties of 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal?
3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal has a molecular weight of 252.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal is sourced from PubChem (CID 58716572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).