(3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide

C9H16NO2S+ — CID 6983466

IUPAC(3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H]([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/t9-/m0/s1
InChIKeyPCBCJYQDNVXHSY-VIFPVBQESA-O
MW202.30 g/mol
LogP-0.63
Rot. Bonds1

About (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide

(3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 6983466) has the molecular formula C9H16NO2S+ and a molecular weight of 202.30 g/mol. Its IUPAC name is (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID6983466
Molecular FormulaC9H16NO2S+
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name(3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C[C@H]([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/t9-/m0/s1
InChIKeyPCBCJYQDNVXHSY-VIFPVBQESA-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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Related Compounds

1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)piperidine
CID 2831160
3-Piperidino-5-trimethylgermyl-2,3-dihydrothiophene 1,1-dioxide
CID 10615465
3-(Butylamino)-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13809525
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 65708515
1-Hydroxy-4-piperidyl-4,5-dihydrothiophen-1-one
CID 3719780
(1,1-Dioxido-2,3-dihydro-3-thienyl)(1-ethylpropyl)amine
CID 50958657
N-but-3-enyl-1,1-dioxothian-4-amine
CID 64316715
3-(2-Ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 140507752
3-[(E)-prop-1-enyl]sulfonylpiperidine;hydrochloride
CID 172623477
(3R)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380381
(3S)-3-piperidin-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1380382
4-Piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide
CID 1950351

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide (CID 6983466) is (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=C[C@H]([NH+]2CCCCC2)C1.
What is the InChIKey of (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is PCBCJYQDNVXHSY-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide?
(3S)-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 (3S)-3-piperidin-1-ium-1-yl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 6983466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).