4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide

C12H24N2O2S — CID 114083506

IUPAC4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCCNC1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O2S/c1-11-4-2-5-13-12(11)10-14-6-3-8-17(15,16)9-7-14/h11-13H,2-10H2,1H3
InChIKeyXFOFDNYUERMBDS-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.50
Rot. Bonds2

About 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide

4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 114083506) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID114083506
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCC1CCCNC1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O2S/c1-11-4-2-5-13-12(11)10-14-6-3-8-17(15,16)9-7-14/h11-13H,2-10H2,1H3
InChIKeyXFOFDNYUERMBDS-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide (CID 114083506) is 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide is CC1CCCNC1CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is XFOFDNYUERMBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11-4-2-5-13-12(11)10-14-6-3-8-17(15,16)9-7-14/h11-13H,2-10H2,1H3.
What are the key properties of 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpiperidin-2-yl)methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 114083506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).