ethyl 3-phenylsulfanylprop-2-ynoate

C11H10O2S — CID 12741378

IUPACethyl 3-phenylsulfanylprop-2-ynoate
SMILESCCOC(=O)C#CSc1ccccc1
InChIInChI=1S/C11H10O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyJGDVRPSYQMQGLV-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.30
Rot. Bonds2

About ethyl 3-phenylsulfanylprop-2-ynoate

ethyl 3-phenylsulfanylprop-2-ynoate (PubChem CID 12741378) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is ethyl 3-phenylsulfanylprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-phenylsulfanylprop-2-ynoate
PubChem CID12741378
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Nameethyl 3-phenylsulfanylprop-2-ynoate
SMILESCCOC(=O)C#CSc1ccccc1
InChIInChI=1S/C11H10O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKeyJGDVRPSYQMQGLV-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
CID 142711783
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
ethyl 4-carbamoyloxy-4-phenylbut-2-ynoate
CID 13343300
butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
CID 50942061
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylsulfanylprop-2-ynoate?
The IUPAC name of ethyl 3-phenylsulfanylprop-2-ynoate (CID 12741378) is ethyl 3-phenylsulfanylprop-2-ynoate.
What is the SMILES notation for ethyl 3-phenylsulfanylprop-2-ynoate?
The canonical SMILES for ethyl 3-phenylsulfanylprop-2-ynoate is CCOC(=O)C#CSc1ccccc1.
What is the InChIKey of ethyl 3-phenylsulfanylprop-2-ynoate?
The InChIKey is JGDVRPSYQMQGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-phenylsulfanylprop-2-ynoate?
ethyl 3-phenylsulfanylprop-2-ynoate has a molecular weight of 206.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylsulfanylprop-2-ynoate is sourced from PubChem (CID 12741378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).