1-phenylprop-2-ynylsulfanylbenzene

C15H12S — CID 101226284

IUPAC1-phenylprop-2-ynylsulfanylbenzene
SMILESC#CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12S/c1-2-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h1,3-12,15H
InChIKeyIRJNXLVQYLODPS-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.15
Rot. Bonds3

About 1-phenylprop-2-ynylsulfanylbenzene

1-phenylprop-2-ynylsulfanylbenzene (PubChem CID 101226284) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-phenylprop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-phenylprop-2-ynylsulfanylbenzene
PubChem CID101226284
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name1-phenylprop-2-ynylsulfanylbenzene
SMILESC#CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12S/c1-2-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h1,3-12,15H
InChIKeyIRJNXLVQYLODPS-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[chloro(phenyl)methyl]sulfanylbenzene
CID 12914700
phenyl(phenylsulfanyl)methanethiol
CID 54438170
2-phenyl-2-phenylsulfanylethanol
CID 11264720
2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile
CID 3760922
1-bromoprop-2-ynylbenzene
CID 14359223
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
[[phenyl(phenylsulfanyl)methyl]sulfonyl-phenylsulfanylmethyl]benzene
CID 57348808
[cyclopenta-2,4-dien-1-yl(phenyl)methyl]sulfanylbenzene
CID 12713629
1-fluoro-4-[(R)-phenyl(phenylsulfanyl)methyl]benzene
CID 134849362
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
CID 11072822
1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
CID 11291133

Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-ynylsulfanylbenzene?
The IUPAC name of 1-phenylprop-2-ynylsulfanylbenzene (CID 101226284) is 1-phenylprop-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-phenylprop-2-ynylsulfanylbenzene?
The canonical SMILES for 1-phenylprop-2-ynylsulfanylbenzene is C#CC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylprop-2-ynylsulfanylbenzene?
The InChIKey is IRJNXLVQYLODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-2-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h1,3-12,15H.
What are the key properties of 1-phenylprop-2-ynylsulfanylbenzene?
1-phenylprop-2-ynylsulfanylbenzene has a molecular weight of 224.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-ynylsulfanylbenzene is sourced from PubChem (CID 101226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).