1-bromo-2-[(R)-methylsulfinyl]ethane

C3H7BrOS — CID 98041334

IUPAC1-bromo-2-[(R)-methylsulfinyl]ethane
SMILESC[S@@](=O)CCBr
InChIInChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3/t6-/m1/s1
InChIKeyYIXKGNQEGITUGN-ZCFIWIBFSA-N
MW171.06 g/mol
LogP0.76
Rot. Bonds2

About 1-bromo-2-[(R)-methylsulfinyl]ethane

1-bromo-2-[(R)-methylsulfinyl]ethane (PubChem CID 98041334) has the molecular formula C3H7BrOS and a molecular weight of 171.06 g/mol. Its IUPAC name is 1-bromo-2-[(R)-methylsulfinyl]ethane.

Molecular Properties

Compound Name1-bromo-2-[(R)-methylsulfinyl]ethane
PubChem CID98041334
Molecular FormulaC3H7BrOS
Molecular Weight171.06 g/mol
Exact Mass169.94
IUPAC Name1-bromo-2-[(R)-methylsulfinyl]ethane
SMILESC[S@@](=O)CCBr
InChIInChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3/t6-/m1/s1
InChIKeyYIXKGNQEGITUGN-ZCFIWIBFSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.06
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[(R)-methylsulfinyl]ethane 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 1-bromo-2-[(R)-methylsulfinyl]ethane?
The IUPAC name of 1-bromo-2-[(R)-methylsulfinyl]ethane (CID 98041334) is 1-bromo-2-[(R)-methylsulfinyl]ethane.
What is the SMILES notation for 1-bromo-2-[(R)-methylsulfinyl]ethane?
The canonical SMILES for 1-bromo-2-[(R)-methylsulfinyl]ethane is C[S@@](=O)CCBr.
What is the InChIKey of 1-bromo-2-[(R)-methylsulfinyl]ethane?
The InChIKey is YIXKGNQEGITUGN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3/t6-/m1/s1.
What are the key properties of 1-bromo-2-[(R)-methylsulfinyl]ethane?
1-bromo-2-[(R)-methylsulfinyl]ethane has a molecular weight of 171.06 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(R)-methylsulfinyl]ethane is sourced from PubChem (CID 98041334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).