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

C8H11ClN2O2S — CID 106720693

IUPAC3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(CCl)c2)C1
InChIInChI=1S/C8H11ClN2O2S/c9-3-7-4-11(6-10-7)8-1-2-14(12,13)5-8/h4,6,8H,1-3,5H2
InChIKeyLYULMJOYQHCCFB-UHFFFAOYSA-N
MW234.71 g/mol
LogP0.98
Rot. Bonds2

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

3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 106720693) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
PubChem CID106720693
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(CCl)c2)C1
InChIInChI=1S/C8H11ClN2O2S/c9-3-7-4-11(6-10-7)8-1-2-14(12,13)5-8/h4,6,8H,1-3,5H2
InChIKeyLYULMJOYQHCCFB-UHFFFAOYSA-N
XLogP0.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 50.98
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-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 130482670
(1-cyclopropylimidazol-4-yl)methanol
CID 126974076
4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole
CID 130482376
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
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
6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
CID 114583749
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
4-ethyl-1-(4-fluorocyclohexyl)imidazole
CID 168900429
3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 55062497
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 61064926

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide (CID 106720693) is 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2cnc(CCl)c2)C1.
What is the InChIKey of 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is LYULMJOYQHCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/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-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide?
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 234.71 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 106720693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).