(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal

C19H18OS — CID 102345015

IUPAC(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal
SMILESC/C(C=O)=C\[C@H](C)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18OS/c1-13(12-20)11-14(2)19-15-7-3-5-9-17(15)21-18-10-6-4-8-16(18)19/h3-12,14,19H,1-2H3/b13-11+/t14-/m0/s1
InChIKeyWUVSKWIHNDAKQC-CMPYXILNSA-N
MW294.42 g/mol
LogP5.06
Rot. Bonds3

About (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal

(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal (PubChem CID 102345015) has the molecular formula C19H18OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal.

Molecular Properties

Compound Name(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal
PubChem CID102345015
Molecular FormulaC19H18OS
Molecular Weight294.42 g/mol
Exact Mass294.11
IUPAC Name(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal
SMILESC/C(C=O)=C\[C@H](C)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18OS/c1-13(12-20)11-14(2)19-15-7-3-5-9-17(15)21-18-10-6-4-8-16(18)19/h3-12,14,19H,1-2H3/b13-11+/t14-/m0/s1
InChIKeyWUVSKWIHNDAKQC-CMPYXILNSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.06
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 (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal?
The IUPAC name of (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal (CID 102345015) is (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal.
What is the SMILES notation for (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal?
The canonical SMILES for (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal is C/C(C=O)=C\[C@H](C)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal?
The InChIKey is WUVSKWIHNDAKQC-CMPYXILNSA-N. The full InChI is InChI=1S/C19H18OS/c1-13(12-20)11-14(2)19-15-7-3-5-9-17(15)21-18-10-6-4-8-16(18)19/h3-12,14,19H,1-2H3/b13-11+/t14-/m0/s1.
What are the key properties of (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal?
(E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal has a molecular weight of 294.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2-methyl-4-(9H-thioxanthen-9-yl)pent-2-enal is sourced from PubChem (CID 102345015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).