1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine

C12H15ClF3NO2S2 — CID 102750297

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(5-13)11(8)21(18,19)17-4-2-3-9(6-17)12(14,15)16/h7,9H,2-6H2,1H3
InChIKeyHCHSYXHNTWMASM-UHFFFAOYSA-N
MW361.84 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 102750297) has the molecular formula C12H15ClF3NO2S2 and a molecular weight of 361.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID102750297
Molecular FormulaC12H15ClF3NO2S2
Molecular Weight361.84 g/mol
Exact Mass361.02
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(5-13)11(8)21(18,19)17-4-2-3-9(6-17)12(14,15)16/h7,9H,2-6H2,1H3
InChIKeyHCHSYXHNTWMASM-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine (CID 102750297) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine is Cc1csc(CCl)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is HCHSYXHNTWMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(5-13)11(8)21(18,19)17-4-2-3-9(6-17)12(14,15)16/h7,9H,2-6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 361.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 102750297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).