hex-4-yn-3-yl 2-phenylsulfanylacetate

C14H16O2S — CID 531224

IUPAChex-4-yn-3-yl 2-phenylsulfanylacetate
SMILESCC#CC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3
InChIKeyMILNALODDHZVED-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.12
Rot. Bonds5

About hex-4-yn-3-yl 2-phenylsulfanylacetate

hex-4-yn-3-yl 2-phenylsulfanylacetate (PubChem CID 531224) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is hex-4-yn-3-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namehex-4-yn-3-yl 2-phenylsulfanylacetate
PubChem CID531224
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Namehex-4-yn-3-yl 2-phenylsulfanylacetate
SMILESCC#CC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3
InChIKeyMILNALODDHZVED-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.12
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 (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
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
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873

Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yl 2-phenylsulfanylacetate?
The IUPAC name of hex-4-yn-3-yl 2-phenylsulfanylacetate (CID 531224) is hex-4-yn-3-yl 2-phenylsulfanylacetate.
What is the SMILES notation for hex-4-yn-3-yl 2-phenylsulfanylacetate?
The canonical SMILES for hex-4-yn-3-yl 2-phenylsulfanylacetate is CC#CC(CC)OC(=O)CSc1ccccc1.
What is the InChIKey of hex-4-yn-3-yl 2-phenylsulfanylacetate?
The InChIKey is MILNALODDHZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-8-12(4-2)16-14(15)11-17-13-9-6-5-7-10-13/h5-7,9-10,12H,4,11H2,1-2H3.
What are the key properties of hex-4-yn-3-yl 2-phenylsulfanylacetate?
hex-4-yn-3-yl 2-phenylsulfanylacetate has a molecular weight of 248.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).