1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride

C10H14ClN3O2S — CID 82912705

IUPAC1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)cn1CCC(C)(C)C#N
InChIInChI=1S/C10H14ClN3O2S/c1-8-13-9(17(11,15)16)6-14(8)5-4-10(2,3)7-12/h6H,4-5H2,1-3H3
InChIKeyBBLUGRXKGXSQRJ-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.06
Rot. Bonds4

About 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride

1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride (PubChem CID 82912705) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride
PubChem CID82912705
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)cn1CCC(C)(C)C#N
InChIInChI=1S/C10H14ClN3O2S/c1-8-13-9(17(11,15)16)6-14(8)5-4-10(2,3)7-12/h6H,4-5H2,1-3H3
InChIKeyBBLUGRXKGXSQRJ-UHFFFAOYSA-N
XLogP2.06
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride (CID 82912705) is 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride is Cc1nc(S(=O)(=O)Cl)cn1CCC(C)(C)C#N.
What is the InChIKey of 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride?
The InChIKey is BBLUGRXKGXSQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-8-13-9(17(11,15)16)6-14(8)5-4-10(2,3)7-12/h6H,4-5H2,1-3H3.
What are the key properties of 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride?
1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride has a molecular weight of 275.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3-methylbutyl)-2-methylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82912705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).