3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide

C14H28N2O2S — CID 64949167

IUPAC3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
SMILESCC(C)(C)C1CN(CC2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)13-10-16(7-4-6-15-13)9-12-5-8-19(17,18)11-12/h12-13,15H,4-11H2,1-3H3
InChIKeyLCKWJSUXDMBUIH-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.13
Rot. Bonds2

About 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide

3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide (PubChem CID 64949167) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
PubChem CID64949167
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
SMILESCC(C)(C)C1CN(CC2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)13-10-16(7-4-6-15-13)9-12-5-8-19(17,18)11-12/h12-13,15H,4-11H2,1-3H3
InChIKeyLCKWJSUXDMBUIH-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide 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 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide (CID 64949167) is 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide is CC(C)(C)C1CN(CC2CCS(=O)(=O)C2)CCCN1.
What is the InChIKey of 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is LCKWJSUXDMBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-14(2,3)13-10-16(7-4-6-15-13)9-12-5-8-19(17,18)11-12/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide?
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 288.46 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64949167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).