4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

C9H18N2O2S — CID 59056775

IUPAC4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C9H18N2O2S/c12-14(13)6-4-11(5-7-14)8-9-2-1-3-10-9/h9-10H,1-8H2/t9-/m0/s1
InChIKeyCTKBNMRSKNEEKH-VIFPVBQESA-N
MW218.32 g/mol
LogP-0.53
Rot. Bonds2

About 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59056775) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID59056775
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C9H18N2O2S/c12-14(13)6-4-11(5-7-14)8-9-2-1-3-10-9/h9-10H,1-8H2/t9-/m0/s1
InChIKeyCTKBNMRSKNEEKH-VIFPVBQESA-N
XLogP-0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59056775) is 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(C[C@@H]2CCCN2)CC1.
What is the InChIKey of 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is CTKBNMRSKNEEKH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O2S/c12-14(13)6-4-11(5-7-14)8-9-2-1-3-10-9/h9-10H,1-8H2/t9-/m0/s1.
What are the key properties of 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 218.32 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59056775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).