2-(methylsulfanylmethyl)-3-phenylprop-2-enal

C11H12OS — CID 53395195

IUPAC2-(methylsulfanylmethyl)-3-phenylprop-2-enal
SMILESCSCC(C=O)=Cc1ccccc1
InChIInChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyQJDHQEQDIWDMOT-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.63
Rot. Bonds4

About 2-(methylsulfanylmethyl)-3-phenylprop-2-enal

2-(methylsulfanylmethyl)-3-phenylprop-2-enal (PubChem CID 53395195) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-3-phenylprop-2-enal.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-3-phenylprop-2-enal
PubChem CID53395195
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2-(methylsulfanylmethyl)-3-phenylprop-2-enal
SMILESCSCC(C=O)=Cc1ccccc1
InChIInChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyQJDHQEQDIWDMOT-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-3-phenylprop-2-enal?
The IUPAC name of 2-(methylsulfanylmethyl)-3-phenylprop-2-enal (CID 53395195) is 2-(methylsulfanylmethyl)-3-phenylprop-2-enal.
What is the SMILES notation for 2-(methylsulfanylmethyl)-3-phenylprop-2-enal?
The canonical SMILES for 2-(methylsulfanylmethyl)-3-phenylprop-2-enal is CSCC(C=O)=Cc1ccccc1.
What is the InChIKey of 2-(methylsulfanylmethyl)-3-phenylprop-2-enal?
The InChIKey is QJDHQEQDIWDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-3-phenylprop-2-enal?
2-(methylsulfanylmethyl)-3-phenylprop-2-enal has a molecular weight of 192.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-3-phenylprop-2-enal is sourced from PubChem (CID 53395195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).