4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C9H10ClNOS — CID 57056167

IUPAC4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESO=c1c2c(sn1CCl)C1CCC2C1
InChIInChI=1S/C9H10ClNOS/c10-4-11-9(12)7-5-1-2-6(3-5)8(7)13-11/h5-6H,1-4H2
InChIKeyRWWKKSVRKQWBEH-UHFFFAOYSA-N
MW215.70 g/mol
LogP2.47
Rot. Bonds1

About 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 57056167) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID57056167
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESO=c1c2c(sn1CCl)C1CCC2C1
InChIInChI=1S/C9H10ClNOS/c10-4-11-9(12)7-5-1-2-6(3-5)8(7)13-11/h5-6H,1-4H2
InChIKeyRWWKKSVRKQWBEH-UHFFFAOYSA-N
XLogP2.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 52.47
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 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 57056167) is 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is O=c1c2c(sn1CCl)C1CCC2C1.
What is the InChIKey of 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is RWWKKSVRKQWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c10-4-11-9(12)7-5-1-2-6(3-5)8(7)13-11/h5-6H,1-4H2.
What are the key properties of 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 215.70 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 57056167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).