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

C13H11NO2S — CID 170471246

IUPACethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(N=C=S)c1
InChIInChI=1S/C13H11NO2S/c1-2-16-13(15)8-4-6-11-5-3-7-12(9-11)14-10-17/h3,5,7,9H,2,8H2,1H3
InChIKeyDMFKBCJAIJCIPV-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.73
Rot. Bonds3

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

ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate (PubChem CID 170471246) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
PubChem CID170471246
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Nameethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(N=C=S)c1
InChIInChI=1S/C13H11NO2S/c1-2-16-13(15)8-4-6-11-5-3-7-12(9-11)14-10-17/h3,5,7,9H,2,8H2,1H3
InChIKeyDMFKBCJAIJCIPV-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
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
1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
CID 170467753
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
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-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate (CID 170471246) is ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cccc(N=C=S)c1.
What is the InChIKey of ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate?
The InChIKey is DMFKBCJAIJCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-2-16-13(15)8-4-6-11-5-3-7-12(9-11)14-10-17/h3,5,7,9H,2,8H2,1H3.
What are the key properties of ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate?
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate has a molecular weight of 245.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate is sourced from PubChem (CID 170471246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).