4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde

C16H12OS — CID 113384666

IUPAC4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H12OS/c17-13-15-8-10-16(11-9-15)18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,12H2
InChIKeyRLXKRCBXAFSOAU-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.64
Rot. Bonds3

About 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde

4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde (PubChem CID 113384666) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
PubChem CID113384666
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H12OS/c17-13-15-8-10-16(11-9-15)18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,12H2
InChIKeyRLXKRCBXAFSOAU-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzaldehyde
CID 76985
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
S-(Phenylmethyl) benzenecarbothioate
CID 25954
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 5377374
Benzaldehyde, p-phenylthio-
CID 71023
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475
5-(Phenylethynyl)thiophene-2-carbaldehyde
CID 2737140
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
Phenacyl phenyl sulfide
CID 85338
Bis(4-acetylphenyl)sulfide
CID 520243

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde?
The IUPAC name of 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde (CID 113384666) is 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde?
The canonical SMILES for 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde is O=Cc1ccc(SCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde?
The InChIKey is RLXKRCBXAFSOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OS/c17-13-15-8-10-16(11-9-15)18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,12H2.
What are the key properties of 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde?
4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde has a molecular weight of 252.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde is sourced from PubChem (CID 113384666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).