2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride

C10H18ClNO2S — CID 117268391

IUPAC2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride
SMILESC=C(CC1CCN(C)CC1)CS(=O)(=O)Cl
InChIInChI=1S/C10H18ClNO2S/c1-9(8-15(11,13)14)7-10-3-5-12(2)6-4-10/h10H,1,3-8H2,2H3
InChIKeyBIXIPOVMUOYMSX-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.84
Rot. Bonds4

About 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride

2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride (PubChem CID 117268391) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride
PubChem CID117268391
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC Name2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride
SMILESC=C(CC1CCN(C)CC1)CS(=O)(=O)Cl
InChIInChI=1S/C10H18ClNO2S/c1-9(8-15(11,13)14)7-10-3-5-12(2)6-4-10/h10H,1,3-8H2,2H3
InChIKeyBIXIPOVMUOYMSX-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride (CID 117268391) is 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride is C=C(CC1CCN(C)CC1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride?
The InChIKey is BIXIPOVMUOYMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2S/c1-9(8-15(11,13)14)7-10-3-5-12(2)6-4-10/h10H,1,3-8H2,2H3.
What are the key properties of 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride?
2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride has a molecular weight of 251.78 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)methyl]prop-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 117268391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).