(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide

C5H8Br2O2S — CID 99940270

IUPAC(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide
SMILESC[C@H]1[C@@H](Br)[C@@H](Br)CS1(=O)=O
InChIInChI=1S/C5H8Br2O2S/c1-3-5(7)4(6)2-10(3,8)9/h3-5H,2H2,1H3/t3-,4-,5+/m0/s1
InChIKeyQFLJZRPVGIWQRX-VAYJURFESA-N
MW291.99 g/mol
LogP1.33
Rot. Bonds

About (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide

(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide (PubChem CID 99940270) has the molecular formula C5H8Br2O2S and a molecular weight of 291.99 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide
PubChem CID99940270
Molecular FormulaC5H8Br2O2S
Molecular Weight291.99 g/mol
Exact Mass289.86
IUPAC Name(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide
SMILESC[C@H]1[C@@H](Br)[C@@H](Br)CS1(=O)=O
InChIInChI=1S/C5H8Br2O2S/c1-3-5(7)4(6)2-10(3,8)9/h3-5H,2H2,1H3/t3-,4-,5+/m0/s1
InChIKeyQFLJZRPVGIWQRX-VAYJURFESA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.99
LogP ≤ 51.33
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

(2S)-2,3-dimethylthietane 1,1-dioxide
CID 130381680
2-methyl-1,3-dithietane 1,1,3,3-tetraoxide
CID 89335035
2,3-dibromo-4-fluorothiolane 1,1-dioxide
CID 15468464
4-methyl-1,3-dithiolane 1,1,3,3-tetraoxide
CID 54222403
(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane
CID 98513794
(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
CID 98555363
3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
CID 66216967
7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
CID 65171124
cis-(2R,3S)-1-bromo-2,3-dimethylcyclopropane
CID 97302884
3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 18801459
3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide
CID 114774338
2,2,4,5-tetramethylthiolane 1,1-dioxide
CID 54264007

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide?
The IUPAC name of (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide (CID 99940270) is (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide.
What is the SMILES notation for (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide?
The canonical SMILES for (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide is C[C@H]1[C@@H](Br)[C@@H](Br)CS1(=O)=O.
What is the InChIKey of (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide?
The InChIKey is QFLJZRPVGIWQRX-VAYJURFESA-N. The full InChI is InChI=1S/C5H8Br2O2S/c1-3-5(7)4(6)2-10(3,8)9/h3-5H,2H2,1H3/t3-,4-,5+/m0/s1.
What are the key properties of (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide?
(2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide has a molecular weight of 291.99 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3,4-dibromo-2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 99940270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).