1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine

C11H16ClNO3S2 — CID 114238587

IUPAC1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1
InChIInChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3
InChIKeyFKJQANRCGVCHDK-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.53
Rot. Bonds4

About 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine

1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine (PubChem CID 114238587) has the molecular formula C11H16ClNO3S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
PubChem CID114238587
Molecular FormulaC11H16ClNO3S2
Molecular Weight309.84 g/mol
Exact Mass309.03
IUPAC Name1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1
InChIInChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3
InChIKeyFKJQANRCGVCHDK-UHFFFAOYSA-N
XLogP2.53
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The IUPAC name of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine (CID 114238587) is 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine.
What is the SMILES notation for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The canonical SMILES for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine is CSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1.
What is the InChIKey of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The InChIKey is FKJQANRCGVCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine has a molecular weight of 309.84 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine is sourced from PubChem (CID 114238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).