O-(4-hydroxyphenyl) 4-bromobutanethioate

C10H11BrO2S — CID 87767576

IUPACO-(4-hydroxyphenyl) 4-bromobutanethioate
SMILESOc1ccc(OC(=S)CCCBr)cc1
InChIInChI=1S/C10H11BrO2S/c11-7-1-2-10(14)13-9-5-3-8(12)4-6-9/h3-6,12H,1-2,7H2
InChIKeyBDSCRQHLFQRKJG-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.27
Rot. Bonds4

About O-(4-hydroxyphenyl) 4-bromobutanethioate

O-(4-hydroxyphenyl) 4-bromobutanethioate (PubChem CID 87767576) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is O-(4-hydroxyphenyl) 4-bromobutanethioate.

Molecular Properties

Compound NameO-(4-hydroxyphenyl) 4-bromobutanethioate
PubChem CID87767576
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC NameO-(4-hydroxyphenyl) 4-bromobutanethioate
SMILESOc1ccc(OC(=S)CCCBr)cc1
InChIInChI=1S/C10H11BrO2S/c11-7-1-2-10(14)13-9-5-3-8(12)4-6-9/h3-6,12H,1-2,7H2
InChIKeyBDSCRQHLFQRKJG-UHFFFAOYSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(4-hydroxyphenyl) 4-bromobutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-(4-hydroxyphenyl) 4-bromobutanethioate?
The IUPAC name of O-(4-hydroxyphenyl) 4-bromobutanethioate (CID 87767576) is O-(4-hydroxyphenyl) 4-bromobutanethioate.
What is the SMILES notation for O-(4-hydroxyphenyl) 4-bromobutanethioate?
The canonical SMILES for O-(4-hydroxyphenyl) 4-bromobutanethioate is Oc1ccc(OC(=S)CCCBr)cc1.
What is the InChIKey of O-(4-hydroxyphenyl) 4-bromobutanethioate?
The InChIKey is BDSCRQHLFQRKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-7-1-2-10(14)13-9-5-3-8(12)4-6-9/h3-6,12H,1-2,7H2.
What are the key properties of O-(4-hydroxyphenyl) 4-bromobutanethioate?
O-(4-hydroxyphenyl) 4-bromobutanethioate has a molecular weight of 275.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-hydroxyphenyl) 4-bromobutanethioate is sourced from PubChem (CID 87767576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).