(1-bromo-2-phenylethyl)-oxosulfanium

C8H8BrOS+ — CID 174494984

IUPAC(1-bromo-2-phenylethyl)-oxosulfanium
SMILESO=[S+]C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrOS/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2/q+1
InChIKeyPJZQFCDACIXKKU-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.38
Rot. Bonds3

About (1-bromo-2-phenylethyl)-oxosulfanium

(1-bromo-2-phenylethyl)-oxosulfanium (PubChem CID 174494984) has the molecular formula C8H8BrOS+ and a molecular weight of 232.12 g/mol. Its IUPAC name is (1-bromo-2-phenylethyl)-oxosulfanium.

Molecular Properties

Compound Name(1-bromo-2-phenylethyl)-oxosulfanium
PubChem CID174494984
Molecular FormulaC8H8BrOS+
Molecular Weight232.12 g/mol
Exact Mass230.95
IUPAC Name(1-bromo-2-phenylethyl)-oxosulfanium
SMILESO=[S+]C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrOS/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2/q+1
InChIKeyPJZQFCDACIXKKU-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-bromo-2-phenylethanamine
CID 164702405
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
2-bromo-3-phenylpropanal;ethane
CID 90858202
1-bromo-2-phenylethanesulfonyl chloride
CID 87756862
2-bromo-3-phenylpropanethioamide
CID 142775087
[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene
CID 139805186
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
1,3-diphenylpropan-2-ylsilane
CID 123615026
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912

Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-phenylethyl)-oxosulfanium?
The IUPAC name of (1-bromo-2-phenylethyl)-oxosulfanium (CID 174494984) is (1-bromo-2-phenylethyl)-oxosulfanium.
What is the SMILES notation for (1-bromo-2-phenylethyl)-oxosulfanium?
The canonical SMILES for (1-bromo-2-phenylethyl)-oxosulfanium is O=[S+]C(Br)Cc1ccccc1.
What is the InChIKey of (1-bromo-2-phenylethyl)-oxosulfanium?
The InChIKey is PJZQFCDACIXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrOS/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2/q+1.
What are the key properties of (1-bromo-2-phenylethyl)-oxosulfanium?
(1-bromo-2-phenylethyl)-oxosulfanium has a molecular weight of 232.12 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-phenylethyl)-oxosulfanium is sourced from PubChem (CID 174494984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).