3-phenylprop-2-ynylsulfanylbenzene

C15H12S — CID 10857104

IUPAC3-phenylprop-2-ynylsulfanylbenzene
SMILESC(#Cc1ccccc1)CSc1ccccc1
InChIInChI=1S/C15H12S/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,13H2
InChIKeyLKYRTZYCIQYMMV-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.83
Rot. Bonds2

About 3-phenylprop-2-ynylsulfanylbenzene

3-phenylprop-2-ynylsulfanylbenzene (PubChem CID 10857104) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-phenylprop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name3-phenylprop-2-ynylsulfanylbenzene
PubChem CID10857104
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name3-phenylprop-2-ynylsulfanylbenzene
SMILESC(#Cc1ccccc1)CSc1ccccc1
InChIInChI=1S/C15H12S/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,13H2
InChIKeyLKYRTZYCIQYMMV-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-phenylprop-2-ynylsulfanylbenzene?
The IUPAC name of 3-phenylprop-2-ynylsulfanylbenzene (CID 10857104) is 3-phenylprop-2-ynylsulfanylbenzene.
What is the SMILES notation for 3-phenylprop-2-ynylsulfanylbenzene?
The canonical SMILES for 3-phenylprop-2-ynylsulfanylbenzene is C(#Cc1ccccc1)CSc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynylsulfanylbenzene?
The InChIKey is LKYRTZYCIQYMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,13H2.
What are the key properties of 3-phenylprop-2-ynylsulfanylbenzene?
3-phenylprop-2-ynylsulfanylbenzene has a molecular weight of 224.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynylsulfanylbenzene is sourced from PubChem (CID 10857104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).