4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

C12H24N2O2S2 — CID 71801837

IUPAC4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCS(=O)(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3
InChIKeyRFACFQAVLAOCTE-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.24
Rot. Bonds3

About 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 71801837) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID71801837
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCS(=O)(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3
InChIKeyRFACFQAVLAOCTE-UHFFFAOYSA-N
XLogP1.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane 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-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 71801837) is 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is CS(=O)(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is RFACFQAVLAOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3.
What are the key properties of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 292.47 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 71801837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).