1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane

C11H16ClNO2S2 — CID 29022148

IUPAC1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane
SMILESO=S(=O)(c1ccsc1CCl)N1CCCCCC1
InChIInChI=1S/C11H16ClNO2S2/c12-9-10-11(5-8-16-10)17(14,15)13-6-3-1-2-4-7-13/h5,8H,1-4,6-7,9H2
InChIKeyZMTFRAKYZJGLLF-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane

1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane (PubChem CID 29022148) has the molecular formula C11H16ClNO2S2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane
PubChem CID29022148
Molecular FormulaC11H16ClNO2S2
Molecular Weight293.84 g/mol
Exact Mass293.03
IUPAC Name1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane
SMILESO=S(=O)(c1ccsc1CCl)N1CCCCCC1
InChIInChI=1S/C11H16ClNO2S2/c12-9-10-11(5-8-16-10)17(14,15)13-6-3-1-2-4-7-13/h5,8H,1-4,6-7,9H2
InChIKeyZMTFRAKYZJGLLF-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.05
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)thiophen-3-yl]sulfonylazepane?
The IUPAC name of 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane (CID 29022148) is 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane.
What is the SMILES notation for 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane?
The canonical SMILES for 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane is O=S(=O)(c1ccsc1CCl)N1CCCCCC1.
What is the InChIKey of 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane?
The InChIKey is ZMTFRAKYZJGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S2/c12-9-10-11(5-8-16-10)17(14,15)13-6-3-1-2-4-7-13/h5,8H,1-4,6-7,9H2.
What are the key properties of 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane?
1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane has a molecular weight of 293.84 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane is sourced from PubChem (CID 29022148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).