3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide

C11H17ClN2O2S — CID 66130328

IUPAC3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCC(C)n1cncc1C(Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17ClN2O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyNGAAQDZGDPLNQT-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.18
Rot. Bonds3

About 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide

3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide (PubChem CID 66130328) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide
PubChem CID66130328
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCC(C)n1cncc1C(Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17ClN2O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyNGAAQDZGDPLNQT-UHFFFAOYSA-N
XLogP2.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.18
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

N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66134636
3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572835
3-cyclopropyl-1-(3-propan-2-ylimidazol-4-yl)propan-1-ol
CID 106590501
1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
CID 114706024
3-cyclobutyl-4-[(3-propan-2-ylimidazol-4-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 128903854
4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130717
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
CID 66164349
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115336731

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide (CID 66130328) is 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide is CC(C)n1cncc1C(Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is NGAAQDZGDPLNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6H2,1-2H3.
What are the key properties of 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide?
3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 276.79 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 66130328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).