2-[(4-methylsulfanylphenyl)methylidene]butanal

C12H14OS — CID 79331111

IUPAC2-[(4-methylsulfanylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1ccc(SC)cc1
InChIInChI=1S/C12H14OS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-9H,3H2,1-2H3
InChIKeyFJNFPODTUXMPLY-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.40
Rot. Bonds4

About 2-[(4-methylsulfanylphenyl)methylidene]butanal

2-[(4-methylsulfanylphenyl)methylidene]butanal (PubChem CID 79331111) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylidene]butanal.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylidene]butanal
PubChem CID79331111
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-[(4-methylsulfanylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1ccc(SC)cc1
InChIInChI=1S/C12H14OS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-9H,3H2,1-2H3
InChIKeyFJNFPODTUXMPLY-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.40
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

(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
CID 82111399
1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene
CID 79323960
1-(2,2-difluoroethenyl)-4-methylsulfanylbenzene
CID 102110854
CID 141437323
CID 141437323
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
2-[(1-propylpyrrol-3-yl)methylidene]butanal
CID 79335761
N-[(4-methylsulfanylphenyl)methylidene]hydroxylamine
CID 2453624
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal
CID 115350737
1-(2-benzyl-3-phenylprop-1-enyl)-4-methylsulfanylbenzene
CID 141388194
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylidene]butanal?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylidene]butanal (CID 79331111) is 2-[(4-methylsulfanylphenyl)methylidene]butanal.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylidene]butanal?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylidene]butanal is CCC(C=O)=Cc1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylidene]butanal?
The InChIKey is FJNFPODTUXMPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-9H,3H2,1-2H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylidene]butanal?
2-[(4-methylsulfanylphenyl)methylidene]butanal has a molecular weight of 206.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylidene]butanal is sourced from PubChem (CID 79331111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).