(2E)-2-(6-phenylthiopyran-2-ylidene)propanal

C14H12OS — CID 135053168

IUPAC(2E)-2-(6-phenylthiopyran-2-ylidene)propanal
SMILESC/C(C=O)=C1/C=CC=C(c2ccccc2)S1
InChIInChI=1S/C14H12OS/c1-11(10-15)13-8-5-9-14(16-13)12-6-3-2-4-7-12/h2-10H,1H3/b13-11+
InChIKeyTXBBZMYPHQVLAP-ACCUITESSA-N
MW228.32 g/mol
LogP3.80
Rot. Bonds2

About (2E)-2-(6-phenylthiopyran-2-ylidene)propanal

(2E)-2-(6-phenylthiopyran-2-ylidene)propanal (PubChem CID 135053168) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (2E)-2-(6-phenylthiopyran-2-ylidene)propanal.

Molecular Properties

Compound Name(2E)-2-(6-phenylthiopyran-2-ylidene)propanal
PubChem CID135053168
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name(2E)-2-(6-phenylthiopyran-2-ylidene)propanal
SMILESC/C(C=O)=C1/C=CC=C(c2ccccc2)S1
InChIInChI=1S/C14H12OS/c1-11(10-15)13-8-5-9-14(16-13)12-6-3-2-4-7-12/h2-10H,1H3/b13-11+
InChIKeyTXBBZMYPHQVLAP-ACCUITESSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(6-phenylthiopyran-2-ylidene)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal
CID 13167456
1,1'-biphenyl;oxaldehydic acid
CID 23024065
acetic acid;1,1'-biphenyl;ethane
CID 91464981
cyclobutadienylbenzene
CID 86042442
acetic acid;1,1'-biphenyl;zinc
CID 70522083
1,1'-biphenyl;methanethioic S-acid
CID 157330643
(E)-2-methyl-3-phenylbut-2-enal
CID 13359373
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine
CID 137420248
1,1'-biphenyl;methoxy-methyl-oxophosphanium
CID 91013313
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-phenylthiopyran-2-ylidene)propanal?
The IUPAC name of (2E)-2-(6-phenylthiopyran-2-ylidene)propanal (CID 135053168) is (2E)-2-(6-phenylthiopyran-2-ylidene)propanal.
What is the SMILES notation for (2E)-2-(6-phenylthiopyran-2-ylidene)propanal?
The canonical SMILES for (2E)-2-(6-phenylthiopyran-2-ylidene)propanal is C/C(C=O)=C1/C=CC=C(c2ccccc2)S1.
What is the InChIKey of (2E)-2-(6-phenylthiopyran-2-ylidene)propanal?
The InChIKey is TXBBZMYPHQVLAP-ACCUITESSA-N. The full InChI is InChI=1S/C14H12OS/c1-11(10-15)13-8-5-9-14(16-13)12-6-3-2-4-7-12/h2-10H,1H3/b13-11+.
What are the key properties of (2E)-2-(6-phenylthiopyran-2-ylidene)propanal?
(2E)-2-(6-phenylthiopyran-2-ylidene)propanal has a molecular weight of 228.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-phenylthiopyran-2-ylidene)propanal is sourced from PubChem (CID 135053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).