2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium

C13H17NOS — CID 14066551

IUPAC2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium
SMILESCSC1=[N+]([O-])C(C)(C)C(c2ccccc2)C1
InChIInChI=1S/C13H17NOS/c1-13(2)11(9-12(16-3)14(13)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyLZGALDYNIGHMCH-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.22
Rot. Bonds1

About 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium

2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium (PubChem CID 14066551) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium
PubChem CID14066551
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium
SMILESCSC1=[N+]([O-])C(C)(C)C(c2ccccc2)C1
InChIInChI=1S/C13H17NOS/c1-13(2)11(9-12(16-3)14(13)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyLZGALDYNIGHMCH-UHFFFAOYSA-N
XLogP3.22
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.22
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

2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium
CID 10956439
4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline
CID 23333472
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
(2,2-dimethyl-3-methylidenecyclobutyl)benzene
CID 11095097
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
(3R)-2,2-dimethyl-3-phenylpyrrolidine
CID 94411574
(2-ethyl-2-methylcyclobutyl)benzene
CID 173466674
(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium (CID 14066551) is 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium is CSC1=[N+]([O-])C(C)(C)C(c2ccccc2)C1.
What is the InChIKey of 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium?
The InChIKey is LZGALDYNIGHMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2)11(9-12(16-3)14(13)15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium?
2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium has a molecular weight of 235.35 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 14066551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).