[4-(thiiran-1-ium-1-yl)phenyl] acetate

C10H11O2S+ — CID 145097205

IUPAC[4-(thiiran-1-ium-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc([S+]2CC2)cc1
InChIInChI=1S/C10H11O2S/c1-8(11)12-9-2-4-10(5-3-9)13-6-7-13/h2-5H,6-7H2,1H3/q+1
InChIKeyPFFCPCJPGKPQGR-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.60
Rot. Bonds2

About [4-(thiiran-1-ium-1-yl)phenyl] acetate

[4-(thiiran-1-ium-1-yl)phenyl] acetate (PubChem CID 145097205) has the molecular formula C10H11O2S+ and a molecular weight of 195.26 g/mol. Its IUPAC name is [4-(thiiran-1-ium-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(thiiran-1-ium-1-yl)phenyl] acetate
PubChem CID145097205
Molecular FormulaC10H11O2S+
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name[4-(thiiran-1-ium-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc([S+]2CC2)cc1
InChIInChI=1S/C10H11O2S/c1-8(11)12-9-2-4-10(5-3-9)13-6-7-13/h2-5H,6-7H2,1H3/q+1
InChIKeyPFFCPCJPGKPQGR-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
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[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
phenoxybenzene;phenyl acetate
CID 159251324
phenyl acetate;hydroiodide
CID 172788123
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-(dimethylamino)phenyl] acetate
CID 586356
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072

Frequently Asked Questions

What is the IUPAC name of [4-(thiiran-1-ium-1-yl)phenyl] acetate?
The IUPAC name of [4-(thiiran-1-ium-1-yl)phenyl] acetate (CID 145097205) is [4-(thiiran-1-ium-1-yl)phenyl] acetate.
What is the SMILES notation for [4-(thiiran-1-ium-1-yl)phenyl] acetate?
The canonical SMILES for [4-(thiiran-1-ium-1-yl)phenyl] acetate is CC(=O)Oc1ccc([S+]2CC2)cc1.
What is the InChIKey of [4-(thiiran-1-ium-1-yl)phenyl] acetate?
The InChIKey is PFFCPCJPGKPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O2S/c1-8(11)12-9-2-4-10(5-3-9)13-6-7-13/h2-5H,6-7H2,1H3/q+1.
What are the key properties of [4-(thiiran-1-ium-1-yl)phenyl] acetate?
[4-(thiiran-1-ium-1-yl)phenyl] acetate has a molecular weight of 195.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiiran-1-ium-1-yl)phenyl] acetate is sourced from PubChem (CID 145097205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).