ethyl 4-(3-sulfanylphenyl)but-3-ynoate

C12H12O2S — CID 170470653

IUPACethyl 4-(3-sulfanylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(S)c1
InChIInChI=1S/C12H12O2S/c1-2-14-12(13)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,15H,2,8H2,1H3
InChIKeyQPIQPGWFBYKHDT-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.28
Rot. Bonds2

About ethyl 4-(3-sulfanylphenyl)but-3-ynoate

ethyl 4-(3-sulfanylphenyl)but-3-ynoate (PubChem CID 170470653) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl 4-(3-sulfanylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-sulfanylphenyl)but-3-ynoate
PubChem CID170470653
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Nameethyl 4-(3-sulfanylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(S)c1
InChIInChI=1S/C12H12O2S/c1-2-14-12(13)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,15H,2,8H2,1H3
InChIKeyQPIQPGWFBYKHDT-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-sulfanylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-sulfanylphenyl)but-3-ynoate (CID 170470653) is ethyl 4-(3-sulfanylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-sulfanylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-sulfanylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cccc(S)c1.
What is the InChIKey of ethyl 4-(3-sulfanylphenyl)but-3-ynoate?
The InChIKey is QPIQPGWFBYKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-14-12(13)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,15H,2,8H2,1H3.
What are the key properties of ethyl 4-(3-sulfanylphenyl)but-3-ynoate?
ethyl 4-(3-sulfanylphenyl)but-3-ynoate has a molecular weight of 220.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-sulfanylphenyl)but-3-ynoate is sourced from PubChem (CID 170470653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).