butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate

C21H22O3S — CID 70283107

IUPACbutyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate
SMILESCCCCOC(=O)CCS(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H22O3S/c1-2-3-16-24-21(22)15-17-25(23)20-13-11-19(12-14-20)10-9-18-7-5-4-6-8-18/h4-8,11-14H,2-3,15-17H2,1H3
InChIKeyJVIDEBCQNPJFOD-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.93
Rot. Bonds7

About butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate

butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate (PubChem CID 70283107) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate.

Molecular Properties

Compound Namebutyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate
PubChem CID70283107
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Namebutyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate
SMILESCCCCOC(=O)CCS(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H22O3S/c1-2-3-16-24-21(22)15-17-25(23)20-13-11-19(12-14-20)10-9-18-7-5-4-6-8-18/h4-8,11-14H,2-3,15-17H2,1H3
InChIKeyJVIDEBCQNPJFOD-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
butyl 3-phenylprop-2-ynoate
CID 11769566
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
ethyl 3-naphthalen-2-ylsulfinylpropanoate
CID 61302771
3-butoxy-3-oxopropane-1-sulfinate
CID 91355444
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
butyl 3-[methoxy(phenyl)phosphoryl]propanoate
CID 139662468
butyl 3-(1-phenylethenylsulfanyl)propanoate
CID 25187721
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate?
The IUPAC name of butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate (CID 70283107) is butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate.
What is the SMILES notation for butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate?
The canonical SMILES for butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate is CCCCOC(=O)CCS(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate?
The InChIKey is JVIDEBCQNPJFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-2-3-16-24-21(22)15-17-25(23)20-13-11-19(12-14-20)10-9-18-7-5-4-6-8-18/h4-8,11-14H,2-3,15-17H2,1H3.
What are the key properties of butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate?
butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate has a molecular weight of 354.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(2-phenylethynyl)phenyl]sulfinylpropanoate is sourced from PubChem (CID 70283107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).