[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene

C16H16Br2OS2 — CID 139805186

IUPAC[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene
SMILESBrC(Cc1ccccc1)SOSC(Br)Cc1ccccc1
InChIInChI=1S/C16H16Br2OS2/c17-15(11-13-7-3-1-4-8-13)20-19-21-16(18)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyWNCVVNMOCCRAGI-UHFFFAOYSA-N
MW448.25 g/mol
LogP6.23
Rot. Bonds8

About [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene

[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene (PubChem CID 139805186) has the molecular formula C16H16Br2OS2 and a molecular weight of 448.25 g/mol. Its IUPAC name is [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene.

Molecular Properties

Compound Name[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene
PubChem CID139805186
Molecular FormulaC16H16Br2OS2
Molecular Weight448.25 g/mol
Exact Mass445.90
IUPAC Name[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene
SMILESBrC(Cc1ccccc1)SOSC(Br)Cc1ccccc1
InChIInChI=1S/C16H16Br2OS2/c17-15(11-13-7-3-1-4-8-13)20-19-21-16(18)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyWNCVVNMOCCRAGI-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.25
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-bromo-2-phenylethanamine
CID 164702405
2-bromo-3-phenylpropanethioamide
CID 142775087
(2-bromo-3,3-dimethylpentyl)benzene
CID 63529714
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
1-bromo-2-phenylethanesulfonyl chloride
CID 87756862
(1-bromo-2-phenylethyl)-oxosulfanium
CID 174494984
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
2,2-bis(2,2,2-tribromoethoxy)ethylbenzene
CID 54304423
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene?
The IUPAC name of [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene (CID 139805186) is [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene.
What is the SMILES notation for [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene?
The canonical SMILES for [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene is BrC(Cc1ccccc1)SOSC(Br)Cc1ccccc1.
What is the InChIKey of [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene?
The InChIKey is WNCVVNMOCCRAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2OS2/c17-15(11-13-7-3-1-4-8-13)20-19-21-16(18)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene?
[2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene has a molecular weight of 448.25 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(1-bromo-2-phenylethyl)sulfanyloxysulfanylethyl]benzene is sourced from PubChem (CID 139805186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).