3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide

C12H19ClO2S — CID 66034620

IUPAC3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CCl)CC3CCC2C3)C1
InChIInChI=1S/C12H19ClO2S/c13-8-12(6-9-1-2-10(12)5-9)11-3-4-16(14,15)7-11/h9-11H,1-8H2
InChIKeyDAUOVGPIWJQRPC-UHFFFAOYSA-N
MW262.80 g/mol
LogP2.47
Rot. Bonds2

About 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide

3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide (PubChem CID 66034620) has the molecular formula C12H19ClO2S and a molecular weight of 262.80 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide
PubChem CID66034620
Molecular FormulaC12H19ClO2S
Molecular Weight262.80 g/mol
Exact Mass262.08
IUPAC Name3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CCl)CC3CCC2C3)C1
InChIInChI=1S/C12H19ClO2S/c13-8-12(6-9-1-2-10(12)5-9)11-3-4-16(14,15)7-11/h9-11H,1-8H2
InChIKeyDAUOVGPIWJQRPC-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.80
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide (CID 66034620) is 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(CCl)CC3CCC2C3)C1.
What is the InChIKey of 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide?
The InChIKey is DAUOVGPIWJQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2S/c13-8-12(6-9-1-2-10(12)5-9)11-3-4-16(14,15)7-11/h9-11H,1-8H2.
What are the key properties of 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide?
3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide has a molecular weight of 262.80 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 66034620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).