3-(1-bromo-3-sulfanylpropyl)phenol

C9H11BrOS — CID 20523108

IUPAC3-(1-bromo-3-sulfanylpropyl)phenol
SMILESOc1cccc(C(Br)CCS)c1
InChIInChI=1S/C9H11BrOS/c10-9(4-5-12)7-2-1-3-8(11)6-7/h1-3,6,9,11-12H,4-5H2
InChIKeyAKZNNDQUBBXWGV-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.15
Rot. Bonds3

About 3-(1-bromo-3-sulfanylpropyl)phenol

3-(1-bromo-3-sulfanylpropyl)phenol (PubChem CID 20523108) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 3-(1-bromo-3-sulfanylpropyl)phenol.

Molecular Properties

Compound Name3-(1-bromo-3-sulfanylpropyl)phenol
PubChem CID20523108
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name3-(1-bromo-3-sulfanylpropyl)phenol
SMILESOc1cccc(C(Br)CCS)c1
InChIInChI=1S/C9H11BrOS/c10-9(4-5-12)7-2-1-3-8(11)6-7/h1-3,6,9,11-12H,4-5H2
InChIKeyAKZNNDQUBBXWGV-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3-sulfanylpropyl)phenol?
The IUPAC name of 3-(1-bromo-3-sulfanylpropyl)phenol (CID 20523108) is 3-(1-bromo-3-sulfanylpropyl)phenol.
What is the SMILES notation for 3-(1-bromo-3-sulfanylpropyl)phenol?
The canonical SMILES for 3-(1-bromo-3-sulfanylpropyl)phenol is Oc1cccc(C(Br)CCS)c1.
What is the InChIKey of 3-(1-bromo-3-sulfanylpropyl)phenol?
The InChIKey is AKZNNDQUBBXWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c10-9(4-5-12)7-2-1-3-8(11)6-7/h1-3,6,9,11-12H,4-5H2.
What are the key properties of 3-(1-bromo-3-sulfanylpropyl)phenol?
3-(1-bromo-3-sulfanylpropyl)phenol has a molecular weight of 247.16 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3-sulfanylpropyl)phenol is sourced from PubChem (CID 20523108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).