2-propyl-2H-thiochromene-3-carbaldehyde

C13H14OS — CID 23874779

IUPAC2-propyl-2H-thiochromene-3-carbaldehyde
SMILESCCCC1Sc2ccccc2C=C1C=O
InChIInChI=1S/C13H14OS/c1-2-5-12-11(9-14)8-10-6-3-4-7-13(10)15-12/h3-4,6-9,12H,2,5H2,1H3
InChIKeyNJOHSASEIBJWAL-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.54
Rot. Bonds3

About 2-propyl-2H-thiochromene-3-carbaldehyde

2-propyl-2H-thiochromene-3-carbaldehyde (PubChem CID 23874779) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-propyl-2H-thiochromene-3-carbaldehyde.

Molecular Properties

Compound Name2-propyl-2H-thiochromene-3-carbaldehyde
PubChem CID23874779
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-propyl-2H-thiochromene-3-carbaldehyde
SMILESCCCC1Sc2ccccc2C=C1C=O
InChIInChI=1S/C13H14OS/c1-2-5-12-11(9-14)8-10-6-3-4-7-13(10)15-12/h3-4,6-9,12H,2,5H2,1H3
InChIKeyNJOHSASEIBJWAL-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propyl-2H-thiochromene-3-carbaldehyde?
The IUPAC name of 2-propyl-2H-thiochromene-3-carbaldehyde (CID 23874779) is 2-propyl-2H-thiochromene-3-carbaldehyde.
What is the SMILES notation for 2-propyl-2H-thiochromene-3-carbaldehyde?
The canonical SMILES for 2-propyl-2H-thiochromene-3-carbaldehyde is CCCC1Sc2ccccc2C=C1C=O.
What is the InChIKey of 2-propyl-2H-thiochromene-3-carbaldehyde?
The InChIKey is NJOHSASEIBJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-5-12-11(9-14)8-10-6-3-4-7-13(10)15-12/h3-4,6-9,12H,2,5H2,1H3.
What are the key properties of 2-propyl-2H-thiochromene-3-carbaldehyde?
2-propyl-2H-thiochromene-3-carbaldehyde has a molecular weight of 218.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2H-thiochromene-3-carbaldehyde is sourced from PubChem (CID 23874779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).