4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine

C12H19NO3S2 — CID 71801136

IUPAC4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(CSCc2ccco2)CC1
InChIInChI=1S/C12H19NO3S2/c1-18(14,15)13-6-4-11(5-7-13)9-17-10-12-3-2-8-16-12/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyCCFHBWJJTDUJFA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.18
Rot. Bonds5

About 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine

4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine (PubChem CID 71801136) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine
PubChem CID71801136
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(CSCc2ccco2)CC1
InChIInChI=1S/C12H19NO3S2/c1-18(14,15)13-6-4-11(5-7-13)9-17-10-12-3-2-8-16-12/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyCCFHBWJJTDUJFA-UHFFFAOYSA-N
XLogP2.18
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylsulfanylmethyl)furan
CID 131208712
[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 71801058
[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 71801069
2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 75419046
N-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylsulfanylmethyl)piperidine-1-carboxamide
CID 71801126
1,3-benzodioxol-5-yl-[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]methanone
CID 71801062
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
2-(2-fluorophenoxy)-1-[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71801076
N-(1,3-benzodioxol-5-yl)-4-(furan-2-ylmethylsulfanylmethyl)piperidine-1-carboxamide
CID 71801121
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
N-(furan-2-ylmethyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91906272
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-(furan-2-ylmethyl)methanamine
CID 119123165

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine?
The IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine (CID 71801136) is 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC(CSCc2ccco2)CC1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine?
The InChIKey is CCFHBWJJTDUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-18(14,15)13-6-4-11(5-7-13)9-17-10-12-3-2-8-16-12/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine?
4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine has a molecular weight of 289.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 71801136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).