(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide

C27H24NO2S+ — CID 2323744

IUPAC(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C1
InChIInChI=1S/C27H24NO2S/c29-31(30)17-16-25(20-31)28-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(28)23-14-8-3-9-15-23/h1-15,18-19,25H,16-17,20H2/q+1/t25-/m1/s1
InChIKeyOBFSIBQTTJEMEJ-RUZDIDTESA-N
MW426.56 g/mol
LogP5.33
Rot. Bonds4

About (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide

(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide (PubChem CID 2323744) has the molecular formula C27H24NO2S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide
PubChem CID2323744
Molecular FormulaC27H24NO2S+
Molecular Weight426.56 g/mol
Exact Mass426.15
IUPAC Name(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C1
InChIInChI=1S/C27H24NO2S/c29-31(30)17-16-25(20-31)28-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(28)23-14-8-3-9-15-23/h1-15,18-19,25H,16-17,20H2/q+1/t25-/m1/s1
InChIKeyOBFSIBQTTJEMEJ-RUZDIDTESA-N
XLogP5.33
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
CID 3579107
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 95975999
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
3-methylthiolane 1,1-dioxide;toluene
CID 70637540
4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 3752158
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136965600
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876318
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide (CID 2323744) is (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide is O=S1(=O)CC[C@@H]([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C1.
What is the InChIKey of (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide?
The InChIKey is OBFSIBQTTJEMEJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24NO2S/c29-31(30)17-16-25(20-31)28-26(22-12-6-2-7-13-22)18-24(21-10-4-1-5-11-21)19-27(28)23-14-8-3-9-15-23/h1-15,18-19,25H,16-17,20H2/q+1/t25-/m1/s1.
What are the key properties of (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide?
(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide has a molecular weight of 426.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 2323744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).