2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate

C11H13BrO3S — CID 172808153

IUPAC2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate
SMILESCC(=O)OCCSc1cc(Br)ccc1CO
InChIInChI=1S/C11H13BrO3S/c1-8(14)15-4-5-16-11-6-10(12)3-2-9(11)7-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyRUKNEMCYSXPINJ-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.60
Rot. Bonds5

About 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate

2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate (PubChem CID 172808153) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate
PubChem CID172808153
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate
SMILESCC(=O)OCCSc1cc(Br)ccc1CO
InChIInChI=1S/C11H13BrO3S/c1-8(14)15-4-5-16-11-6-10(12)3-2-9(11)7-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyRUKNEMCYSXPINJ-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate (CID 172808153) is 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate is CC(=O)OCCSc1cc(Br)ccc1CO.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate?
The InChIKey is RUKNEMCYSXPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-8(14)15-4-5-16-11-6-10(12)3-2-9(11)7-13/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate?
2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate has a molecular weight of 305.19 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate is sourced from PubChem (CID 172808153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).