1-bromo-2-methylsulfinylethane

C3H7BrOS — CID 89413134

IUPAC1-bromo-2-methylsulfinylethane
SMILESCS(=O)CCBr
InChIInChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3
InChIKeyYIXKGNQEGITUGN-UHFFFAOYSA-N
MW171.06 g/mol
LogP0.76
Rot. Bonds2

About 1-bromo-2-methylsulfinylethane

1-bromo-2-methylsulfinylethane (PubChem CID 89413134) has the molecular formula C3H7BrOS and a molecular weight of 171.06 g/mol. Its IUPAC name is 1-bromo-2-methylsulfinylethane.

Molecular Properties

Compound Name1-bromo-2-methylsulfinylethane
PubChem CID89413134
Molecular FormulaC3H7BrOS
Molecular Weight171.06 g/mol
Exact Mass169.94
IUPAC Name1-bromo-2-methylsulfinylethane
SMILESCS(=O)CCBr
InChIInChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3
InChIKeyYIXKGNQEGITUGN-UHFFFAOYSA-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'}

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Related Compounds

1-Bromo-2-(methylsulfonyl)ethane
CID 13725757
(1-Bromo-ethanesulfinyl)-ethane
CID 555949
1-Bromo-2-(ethanesulfinyl)ethane
CID 21496505
1-Bromo-1-methylsulfonylethane
CID 87262081
1-Bromo-2-(bromomethylsulfinyl)ethane
CID 88025912
(1S)-1-bromo-1-methylsulfonylethane
CID 137407837
2-Bromoethyl(oxo)sulfanium
CID 174405428
1-Bromoethyl(oxo)sulfanium
CID 174695129
1-bromo-2-[(R)-methylsulfinyl]ethane
CID 98041334
1-bromo-2-[(S)-methylsulfinyl]ethane
CID 98041335

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylsulfinylethane?
The IUPAC name of 1-bromo-2-methylsulfinylethane (CID 89413134) is 1-bromo-2-methylsulfinylethane.
What is the SMILES notation for 1-bromo-2-methylsulfinylethane?
The canonical SMILES for 1-bromo-2-methylsulfinylethane is CS(=O)CCBr.
What is the InChIKey of 1-bromo-2-methylsulfinylethane?
The InChIKey is YIXKGNQEGITUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrOS/c1-6(5)3-2-4/h2-3H2,1H3.
What are the key properties of 1-bromo-2-methylsulfinylethane?
1-bromo-2-methylsulfinylethane 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-methylsulfinylethane is sourced from PubChem (CID 89413134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).