(2S)-1,2-dibromo-3-methylsulfonylpropane

C4H8Br2O2S — CID 5324762

IUPAC(2S)-1,2-dibromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)C[C@H](Br)CBr
InChIInChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyMISSFUCTSWDAMC-SCSAIBSYSA-N
MW279.98 g/mol
LogP1.19
Rot. Bonds3

About (2S)-1,2-dibromo-3-methylsulfonylpropane

(2S)-1,2-dibromo-3-methylsulfonylpropane (PubChem CID 5324762) has the molecular formula C4H8Br2O2S and a molecular weight of 279.98 g/mol. Its IUPAC name is (2S)-1,2-dibromo-3-methylsulfonylpropane.

Molecular Properties

Compound Name(2S)-1,2-dibromo-3-methylsulfonylpropane
PubChem CID5324762
Molecular FormulaC4H8Br2O2S
Molecular Weight279.98 g/mol
Exact Mass277.86
IUPAC Name(2S)-1,2-dibromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)C[C@H](Br)CBr
InChIInChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyMISSFUCTSWDAMC-SCSAIBSYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.98
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide
CID 85797
3,4-Dibromo-3-methyltetrahydrothiophene 1,1-dioxide
CID 5020529
rac-(3R,4R)-3,4-dibromo-1lambda6-thiolane-1,1-dione
CID 2772114
Cgwkqcyampdegc-imjsidkusa-
CID 1269050
1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
2,3-Dibromosulfolane
CID 543073
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
1-Bromo-3-methanesulfonylbutane
CID 165604524
1-Bromo-2-fluoro-2-methyl-3-methylsulfonylpropane
CID 131140313
2-Bromoheptyl bromomethyl sulfone
CID 20240590
2,3-Dibromopropyl sulfone
CID 119092697

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dibromo-3-methylsulfonylpropane?
The IUPAC name of (2S)-1,2-dibromo-3-methylsulfonylpropane (CID 5324762) is (2S)-1,2-dibromo-3-methylsulfonylpropane.
What is the SMILES notation for (2S)-1,2-dibromo-3-methylsulfonylpropane?
The canonical SMILES for (2S)-1,2-dibromo-3-methylsulfonylpropane is CS(=O)(=O)C[C@H](Br)CBr.
What is the InChIKey of (2S)-1,2-dibromo-3-methylsulfonylpropane?
The InChIKey is MISSFUCTSWDAMC-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (2S)-1,2-dibromo-3-methylsulfonylpropane?
(2S)-1,2-dibromo-3-methylsulfonylpropane has a molecular weight of 279.98 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dibromo-3-methylsulfonylpropane is sourced from PubChem (CID 5324762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).