[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone

C13H22ClNO4S — CID 104522462

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H22ClNO4S/c14-6-9-19-11-4-7-15(8-5-11)13(16)12-3-1-2-10-20(12,17)18/h11-12H,1-10H2
InChIKeyUADLISLJCAMDOK-UHFFFAOYSA-N
MW323.84 g/mol
LogP1.20
Rot. Bonds4

About [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone (PubChem CID 104522462) has the molecular formula C13H22ClNO4S and a molecular weight of 323.84 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone
PubChem CID104522462
Molecular FormulaC13H22ClNO4S
Molecular Weight323.84 g/mol
Exact Mass323.10
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H22ClNO4S/c14-6-9-19-11-4-7-15(8-5-11)13(16)12-3-1-2-10-20(12,17)18/h11-12H,1-10H2
InChIKeyUADLISLJCAMDOK-UHFFFAOYSA-N
XLogP1.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone (CID 104522462) is [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone is O=C(C1CCCCS1(=O)=O)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The InChIKey is UADLISLJCAMDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO4S/c14-6-9-19-11-4-7-15(8-5-11)13(16)12-3-1-2-10-20(12,17)18/h11-12H,1-10H2.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone has a molecular weight of 323.84 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)piperidin-1-yl]-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 104522462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).