3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide

C8H11BrN2O2S — CID 130482670

IUPAC3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(CBr)c2)C1
InChIInChI=1S/C8H11BrN2O2S/c9-3-7-4-11(6-10-7)8-1-2-14(12,13)5-8/h4,6,8H,1-3,5H2
InChIKeyGQJDDXRDTBKRQA-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.14
Rot. Bonds2

About 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide

3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 130482670) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide
PubChem CID130482670
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(CBr)c2)C1
InChIInChI=1S/C8H11BrN2O2S/c9-3-7-4-11(6-10-7)8-1-2-14(12,13)5-8/h4,6,8H,1-3,5H2
InChIKeyGQJDDXRDTBKRQA-UHFFFAOYSA-N
XLogP1.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693
(1-cyclopropylimidazol-4-yl)methanol
CID 126974076
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
4-ethyl-1-(4-fluorocyclohexyl)imidazole
CID 168900429
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
CID 82483416
3-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
CID 114583749
1-(1-cyclohexylimidazol-4-yl)propan-2-amine
CID 83883478
[1-(thian-3-yl)imidazol-4-yl]methanamine
CID 130482028

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide (CID 130482670) is 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2cnc(CBr)c2)C1.
What is the InChIKey of 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is GQJDDXRDTBKRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c9-3-7-4-11(6-10-7)8-1-2-14(12,13)5-8/h4,6,8H,1-3,5H2.
What are the key properties of 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide?
3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 279.16 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 130482670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).