3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane

C13H18ClNO2S2 — CID 114196910

IUPAC3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cc(CCl)cs1)N1CC2CCCC(C2)C1
InChIInChI=1S/C13H18ClNO2S2/c14-6-12-5-13(18-9-12)19(16,17)15-7-10-2-1-3-11(4-10)8-15/h5,9-11H,1-4,6-8H2
InChIKeyLQCQHHSASSWEFY-UHFFFAOYSA-N
MW319.88 g/mol
LogP3.30
Rot. Bonds3

About 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane

3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane (PubChem CID 114196910) has the molecular formula C13H18ClNO2S2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane
PubChem CID114196910
Molecular FormulaC13H18ClNO2S2
Molecular Weight319.88 g/mol
Exact Mass319.05
IUPAC Name3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cc(CCl)cs1)N1CC2CCCC(C2)C1
InChIInChI=1S/C13H18ClNO2S2/c14-6-12-5-13(18-9-12)19(16,17)15-7-10-2-1-3-11(4-10)8-15/h5,9-11H,1-4,6-8H2
InChIKeyLQCQHHSASSWEFY-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 53.30
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 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane (CID 114196910) is 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane is O=S(=O)(c1cc(CCl)cs1)N1CC2CCCC(C2)C1.
What is the InChIKey of 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane?
The InChIKey is LQCQHHSASSWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S2/c14-6-12-5-13(18-9-12)19(16,17)15-7-10-2-1-3-11(4-10)8-15/h5,9-11H,1-4,6-8H2.
What are the key properties of 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane?
3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane has a molecular weight of 319.88 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)thiophen-2-yl]sulfonyl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 114196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).