3-methylsulfanyl-2-phenylprop-2-enal

C10H10OS — CID 72960764

IUPAC3-methylsulfanyl-2-phenylprop-2-enal
SMILESCSC=C(C=O)c1ccccc1
InChIInChI=1S/C10H10OS/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQTFYREPZTINKCS-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.59
Rot. Bonds3

About 3-methylsulfanyl-2-phenylprop-2-enal

3-methylsulfanyl-2-phenylprop-2-enal (PubChem CID 72960764) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-methylsulfanyl-2-phenylprop-2-enal.

Molecular Properties

Compound Name3-methylsulfanyl-2-phenylprop-2-enal
PubChem CID72960764
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name3-methylsulfanyl-2-phenylprop-2-enal
SMILESCSC=C(C=O)c1ccccc1
InChIInChI=1S/C10H10OS/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQTFYREPZTINKCS-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.59
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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Related Compounds

2-phenylbut-2-enal;hydrate
CID 172778769
3-chloro-2-phenylprop-2-enal
CID 85438099
[(Z)-1-methylsulfanylbut-1-en-2-yl]benzene
CID 134933163
(Z)-3-[tert-butyl(dimethyl)silyl]-2-phenylprop-2-enal
CID 11064715
2-phenylhex-2-enal
CID 3023641
(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
CID 125493234
(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one
CID 12867403
2,5-diphenylpenta-2,4-dienal
CID 173316530
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
2-methyl-3-phenylbut-3-enal
CID 22151894
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-phenylprop-2-enal?
The IUPAC name of 3-methylsulfanyl-2-phenylprop-2-enal (CID 72960764) is 3-methylsulfanyl-2-phenylprop-2-enal.
What is the SMILES notation for 3-methylsulfanyl-2-phenylprop-2-enal?
The canonical SMILES for 3-methylsulfanyl-2-phenylprop-2-enal is CSC=C(C=O)c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-2-phenylprop-2-enal?
The InChIKey is QTFYREPZTINKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 3-methylsulfanyl-2-phenylprop-2-enal?
3-methylsulfanyl-2-phenylprop-2-enal has a molecular weight of 178.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-phenylprop-2-enal is sourced from PubChem (CID 72960764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).