1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride

C8H9ClN2O2S — CID 82913820

IUPAC1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride
SMILESC#CCCn1cc(S(=O)(=O)Cl)nc1C
InChIInChI=1S/C8H9ClN2O2S/c1-3-4-5-11-6-8(10-7(11)2)14(9,12)13/h1,6H,4-5H2,2H3
InChIKeyDMMPECWZNXRMQN-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.14
Rot. Bonds3

About 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride

1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride (PubChem CID 82913820) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride
PubChem CID82913820
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride
SMILESC#CCCn1cc(S(=O)(=O)Cl)nc1C
InChIInChI=1S/C8H9ClN2O2S/c1-3-4-5-11-6-8(10-7(11)2)14(9,12)13/h1,6H,4-5H2,2H3
InChIKeyDMMPECWZNXRMQN-UHFFFAOYSA-N
XLogP1.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride (CID 82913820) is 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride is C#CCCn1cc(S(=O)(=O)Cl)nc1C.
What is the InChIKey of 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride?
The InChIKey is DMMPECWZNXRMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-3-4-5-11-6-8(10-7(11)2)14(9,12)13/h1,6H,4-5H2,2H3.
What are the key properties of 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride?
1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride has a molecular weight of 232.69 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2-methylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82913820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).