3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide

C8H13BrO2S2 — CID 83190413

IUPAC3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2CSCC2Br)C1
InChIInChI=1S/C8H13BrO2S2/c9-8-4-12-3-7(8)6-1-2-13(10,11)5-6/h6-8H,1-5H2
InChIKeyKMEMJXJVSYFQNR-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.55
Rot. Bonds1

About 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide

3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide (PubChem CID 83190413) has the molecular formula C8H13BrO2S2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide
PubChem CID83190413
Molecular FormulaC8H13BrO2S2
Molecular Weight285.23 g/mol
Exact Mass283.95
IUPAC Name3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2CSCC2Br)C1
InChIInChI=1S/C8H13BrO2S2/c9-8-4-12-3-7(8)6-1-2-13(10,11)5-6/h6-8H,1-5H2
InChIKeyKMEMJXJVSYFQNR-UHFFFAOYSA-N
XLogP1.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(8-azabicyclo[3.2.1]octan-2-yl)thiolane 1,1-dioxide
CID 115037462
1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
CID 105436279
2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine
CID 61382222
2-(1,1-dioxothiolan-3-yl)-4-propan-2-ylcyclohexan-1-ol
CID 62738839
3-(2-chloro-5-propan-2-ylcyclohexyl)thiolane 1,1-dioxide
CID 55107252
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7131544
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
4-piperidin-4-ylthiane 1,1-dioxide
CID 82614676

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide (CID 83190413) is 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(C2CSCC2Br)C1.
What is the InChIKey of 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide?
The InChIKey is KMEMJXJVSYFQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2S2/c9-8-4-12-3-7(8)6-1-2-13(10,11)5-6/h6-8H,1-5H2.
What are the key properties of 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide?
3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide has a molecular weight of 285.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 83190413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).