3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide

C9H16NO2S+ — CID 3719780

IUPAC3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC([NH+]2CCCCC2)C1
InChIInChI=1S/C9H15NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h4,7,9H,1-3,5-6,8H2/p+1
InChIKeyPCBCJYQDNVXHSY-UHFFFAOYSA-O
MW202.30 g/mol
LogP-0.63
Rot. Bonds1

About 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide

3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 3719780) has the molecular formula C9H16NO2S+ and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID3719780
Molecular FormulaC9H16NO2S+
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC([NH+]2CCCCC2)C1
InChIInChI=1S/C9H15NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h4,7,9H,1-3,5-6,8H2/p+1
InChIKeyPCBCJYQDNVXHSY-UHFFFAOYSA-O
XLogP-0.63
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide (CID 3719780) is 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=CC([NH+]2CCCCC2)C1.
What is the InChIKey of 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is PCBCJYQDNVXHSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h4,7,9H,1-3,5-6,8H2/p+1.
What are the key properties of 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 202.30 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 3719780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).