2-(4-bromophenyl)sulfanylethyl acetate

C10H11BrO2S — CID 152673252

IUPAC2-(4-bromophenyl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c1-8(12)13-6-7-14-10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZLZMEWXGWYFARF-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.10
Rot. Bonds4

About 2-(4-bromophenyl)sulfanylethyl acetate

2-(4-bromophenyl)sulfanylethyl acetate (PubChem CID 152673252) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanylethyl acetate.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanylethyl acetate
PubChem CID152673252
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name2-(4-bromophenyl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c1-8(12)13-6-7-14-10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyZLZMEWXGWYFARF-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanylethyl acetate?
The IUPAC name of 2-(4-bromophenyl)sulfanylethyl acetate (CID 152673252) is 2-(4-bromophenyl)sulfanylethyl acetate.
What is the SMILES notation for 2-(4-bromophenyl)sulfanylethyl acetate?
The canonical SMILES for 2-(4-bromophenyl)sulfanylethyl acetate is CC(=O)OCCSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanylethyl acetate?
The InChIKey is ZLZMEWXGWYFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-8(12)13-6-7-14-10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanylethyl acetate?
2-(4-bromophenyl)sulfanylethyl acetate has a molecular weight of 275.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanylethyl acetate is sourced from PubChem (CID 152673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).