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

C15H12OS — CID 62340052

IUPAC4-(3-phenylprop-2-ynylsulfanyl)phenol
SMILESOc1ccc(SCC#Cc2ccccc2)cc1
InChIInChI=1S/C15H12OS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,12H2
InChIKeyOXUDZKYPIOKEGD-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.54
Rot. Bonds2

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

4-(3-phenylprop-2-ynylsulfanyl)phenol (PubChem CID 62340052) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynylsulfanyl)phenol.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynylsulfanyl)phenol
PubChem CID62340052
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name4-(3-phenylprop-2-ynylsulfanyl)phenol
SMILESOc1ccc(SCC#Cc2ccccc2)cc1
InChIInChI=1S/C15H12OS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,12H2
InChIKeyOXUDZKYPIOKEGD-UHFFFAOYSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynylsulfanyl)phenol?
The IUPAC name of 4-(3-phenylprop-2-ynylsulfanyl)phenol (CID 62340052) is 4-(3-phenylprop-2-ynylsulfanyl)phenol.
What is the SMILES notation for 4-(3-phenylprop-2-ynylsulfanyl)phenol?
The canonical SMILES for 4-(3-phenylprop-2-ynylsulfanyl)phenol is Oc1ccc(SCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylprop-2-ynylsulfanyl)phenol?
The InChIKey is OXUDZKYPIOKEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,12H2.
What are the key properties of 4-(3-phenylprop-2-ynylsulfanyl)phenol?
4-(3-phenylprop-2-ynylsulfanyl)phenol has a molecular weight of 240.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynylsulfanyl)phenol is sourced from PubChem (CID 62340052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).