1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene

C21H16OS — CID 13313469

IUPAC1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
SMILESC(#Cc1ccccc1)COc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H16OS/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16H,17H2
InChIKeyYUUIVFHBDXDLJR-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.27
Rot. Bonds4

About 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene

1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene (PubChem CID 13313469) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
PubChem CID13313469
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
SMILESC(#Cc1ccccc1)COc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H16OS/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16H,17H2
InChIKeyYUUIVFHBDXDLJR-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene?
The IUPAC name of 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene (CID 13313469) is 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene?
The canonical SMILES for 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene is C(#Cc1ccccc1)COc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene?
The InChIKey is YUUIVFHBDXDLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16OS/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16H,17H2.
What are the key properties of 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene?
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene has a molecular weight of 316.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene is sourced from PubChem (CID 13313469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).