ethyl 5-(benzenesulfinyl)pent-2-ynoate

C13H14O3S — CID 102075925

IUPACethyl 5-(benzenesulfinyl)pent-2-ynoate
SMILESCCOC(=O)C#CCCS(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(14)10-6-7-11-17(15)12-8-4-3-5-9-12/h3-5,8-9H,2,7,11H2,1H3
InChIKeyCIUYYNSMVBLVTJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.75
Rot. Bonds4

About ethyl 5-(benzenesulfinyl)pent-2-ynoate

ethyl 5-(benzenesulfinyl)pent-2-ynoate (PubChem CID 102075925) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 5-(benzenesulfinyl)pent-2-ynoate.

Molecular Properties

Compound Nameethyl 5-(benzenesulfinyl)pent-2-ynoate
PubChem CID102075925
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 5-(benzenesulfinyl)pent-2-ynoate
SMILESCCOC(=O)C#CCCS(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(14)10-6-7-11-17(15)12-8-4-3-5-9-12/h3-5,8-9H,2,7,11H2,1H3
InChIKeyCIUYYNSMVBLVTJ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzenesulfinyl)pent-2-ynoate?
The IUPAC name of ethyl 5-(benzenesulfinyl)pent-2-ynoate (CID 102075925) is ethyl 5-(benzenesulfinyl)pent-2-ynoate.
What is the SMILES notation for ethyl 5-(benzenesulfinyl)pent-2-ynoate?
The canonical SMILES for ethyl 5-(benzenesulfinyl)pent-2-ynoate is CCOC(=O)C#CCCS(=O)c1ccccc1.
What is the InChIKey of ethyl 5-(benzenesulfinyl)pent-2-ynoate?
The InChIKey is CIUYYNSMVBLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(14)10-6-7-11-17(15)12-8-4-3-5-9-12/h3-5,8-9H,2,7,11H2,1H3.
What are the key properties of ethyl 5-(benzenesulfinyl)pent-2-ynoate?
ethyl 5-(benzenesulfinyl)pent-2-ynoate has a molecular weight of 250.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzenesulfinyl)pent-2-ynoate is sourced from PubChem (CID 102075925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).