[2-(1-sulfanylprop-2-ynyl)phenyl] acetate

C11H10O2S — CID 22675962

IUPAC[2-(1-sulfanylprop-2-ynyl)phenyl] acetate
SMILESC#CC(S)c1ccccc1OC(C)=O
InChIInChI=1S/C11H10O2S/c1-3-11(14)9-6-4-5-7-10(9)13-8(2)12/h1,4-7,11,14H,2H3
InChIKeyKTRBIIMBUOYYDT-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.22
Rot. Bonds2

About [2-(1-sulfanylprop-2-ynyl)phenyl] acetate

[2-(1-sulfanylprop-2-ynyl)phenyl] acetate (PubChem CID 22675962) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is [2-(1-sulfanylprop-2-ynyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1-sulfanylprop-2-ynyl)phenyl] acetate
PubChem CID22675962
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name[2-(1-sulfanylprop-2-ynyl)phenyl] acetate
SMILESC#CC(S)c1ccccc1OC(C)=O
InChIInChI=1S/C11H10O2S/c1-3-11(14)9-6-4-5-7-10(9)13-8(2)12/h1,4-7,11,14H,2H3
InChIKeyKTRBIIMBUOYYDT-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
CID 68528667
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
CID 70247205
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
CID 156764441
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] acetate
CID 67978627
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
(2-trimethylsilylphenyl) acetate
CID 13101762

Frequently Asked Questions

What is the IUPAC name of [2-(1-sulfanylprop-2-ynyl)phenyl] acetate?
The IUPAC name of [2-(1-sulfanylprop-2-ynyl)phenyl] acetate (CID 22675962) is [2-(1-sulfanylprop-2-ynyl)phenyl] acetate.
What is the SMILES notation for [2-(1-sulfanylprop-2-ynyl)phenyl] acetate?
The canonical SMILES for [2-(1-sulfanylprop-2-ynyl)phenyl] acetate is C#CC(S)c1ccccc1OC(C)=O.
What is the InChIKey of [2-(1-sulfanylprop-2-ynyl)phenyl] acetate?
The InChIKey is KTRBIIMBUOYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-3-11(14)9-6-4-5-7-10(9)13-8(2)12/h1,4-7,11,14H,2H3.
What are the key properties of [2-(1-sulfanylprop-2-ynyl)phenyl] acetate?
[2-(1-sulfanylprop-2-ynyl)phenyl] acetate has a molecular weight of 206.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-sulfanylprop-2-ynyl)phenyl] acetate is sourced from PubChem (CID 22675962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).