prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate

C15H14O3S — CID 82534148

IUPACprop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate
SMILESC#CCOC(=O)CSc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H14O3S/c1-2-9-18-14(16)10-19-13-7-5-12(6-8-13)15(17)11-3-4-11/h1,5-8,11H,3-4,9-10H2
InChIKeyMASQDLAEGCOYHK-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.55
Rot. Bonds6

About prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate

prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate (PubChem CID 82534148) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate
PubChem CID82534148
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Nameprop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate
SMILESC#CCOC(=O)CSc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H14O3S/c1-2-9-18-14(16)10-19-13-7-5-12(6-8-13)15(17)11-3-4-11/h1,5-8,11H,3-4,9-10H2
InChIKeyMASQDLAEGCOYHK-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopropanecarbonyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 82165076
4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
CID 116920293
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
cyclopropyl-[4-(2-morpholin-4-ylethylsulfanyl)phenyl]methanone
CID 82165144
cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone
CID 82165106
3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
CID 82164464
[4-(methylamino)cyclohexyl]-(4-methylsulfanylphenyl)methanone
CID 116917614
methyl (2R)-2-[4-(cyclopropanecarbonyl)phenyl]propanoate
CID 125466574
piperidin-4-yl-(4-propylsulfanylphenyl)methanone
CID 82553748
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone
CID 169487262

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate?
The IUPAC name of prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate (CID 82534148) is prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate.
What is the SMILES notation for prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate?
The canonical SMILES for prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate is C#CCOC(=O)CSc1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate?
The InChIKey is MASQDLAEGCOYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-2-9-18-14(16)10-19-13-7-5-12(6-8-13)15(17)11-3-4-11/h1,5-8,11H,3-4,9-10H2.
What are the key properties of prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate?
prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate has a molecular weight of 274.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfanylacetate is sourced from PubChem (CID 82534148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).