S-(2-phenylethynyl) 3-phenylprop-2-ynethioate

C17H10OS — CID 102375155

IUPACS-(2-phenylethynyl) 3-phenylprop-2-ynethioate
SMILESO=C(C#Cc1ccccc1)SC#Cc1ccccc1
InChIInChI=1S/C17H10OS/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-10H
InChIKeyXMVMHVYFCHJYDV-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.31
Rot. Bonds

About S-(2-phenylethynyl) 3-phenylprop-2-ynethioate

S-(2-phenylethynyl) 3-phenylprop-2-ynethioate (PubChem CID 102375155) has the molecular formula C17H10OS and a molecular weight of 262.33 g/mol. Its IUPAC name is S-(2-phenylethynyl) 3-phenylprop-2-ynethioate.

Molecular Properties

Compound NameS-(2-phenylethynyl) 3-phenylprop-2-ynethioate
PubChem CID102375155
Molecular FormulaC17H10OS
Molecular Weight262.33 g/mol
Exact Mass262.05
IUPAC NameS-(2-phenylethynyl) 3-phenylprop-2-ynethioate
SMILESO=C(C#Cc1ccccc1)SC#Cc1ccccc1
InChIInChI=1S/C17H10OS/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-10H
InChIKeyXMVMHVYFCHJYDV-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-phenylprop-2-ynoyloxidanium
CID 155934787
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
2-amino-4-phenylbut-1-en-3-yn-1-one
CID 176518487
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460

Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethynyl) 3-phenylprop-2-ynethioate?
The IUPAC name of S-(2-phenylethynyl) 3-phenylprop-2-ynethioate (CID 102375155) is S-(2-phenylethynyl) 3-phenylprop-2-ynethioate.
What is the SMILES notation for S-(2-phenylethynyl) 3-phenylprop-2-ynethioate?
The canonical SMILES for S-(2-phenylethynyl) 3-phenylprop-2-ynethioate is O=C(C#Cc1ccccc1)SC#Cc1ccccc1.
What is the InChIKey of S-(2-phenylethynyl) 3-phenylprop-2-ynethioate?
The InChIKey is XMVMHVYFCHJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-10H.
What are the key properties of S-(2-phenylethynyl) 3-phenylprop-2-ynethioate?
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate has a molecular weight of 262.33 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethynyl) 3-phenylprop-2-ynethioate is sourced from PubChem (CID 102375155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).