2-benzyl-1-methylthiolan-1-ium

C12H17S+ — CID 160751915

IUPAC2-benzyl-1-methylthiolan-1-ium
SMILESC[S+]1CCCC1Cc1ccccc1
InChIInChI=1S/C12H17S/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1
InChIKeyRWYAFDGCSUNBKM-UHFFFAOYSA-N
MW193.34 g/mol
LogP2.64
Rot. Bonds2

About 2-benzyl-1-methylthiolan-1-ium

2-benzyl-1-methylthiolan-1-ium (PubChem CID 160751915) has the molecular formula C12H17S+ and a molecular weight of 193.34 g/mol. Its IUPAC name is 2-benzyl-1-methylthiolan-1-ium.

Molecular Properties

Compound Name2-benzyl-1-methylthiolan-1-ium
PubChem CID160751915
Molecular FormulaC12H17S+
Molecular Weight193.34 g/mol
Exact Mass193.10
IUPAC Name2-benzyl-1-methylthiolan-1-ium
SMILESC[S+]1CCCC1Cc1ccccc1
InChIInChI=1S/C12H17S/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1
InChIKeyRWYAFDGCSUNBKM-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-methylthiolan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropylmethylbenzene;ethane;methane
CID 142248267
butane;cyclopentylmethylbenzene
CID 143522605
(2S)-2-benzylpyrrolidin-1-ium
CID 7009381
ethylbenzene;methylcyclobutane
CID 176989756
(2R)-2-benzyl-1-[2-[(2R)-2-benzyl-1-methylphospholan-1-ium-1-yl]phenyl]-1-methylphospholan-1-ium
CID 90935111
(3R)-3-benzylcyclohexan-1-amine
CID 168960646
1,3-dibenzylcyclooctane
CID 3045388
[3-(2-methylpropyl)cyclohexyl]methylbenzene
CID 154060478
(6R)-1-methyl-2,6-bis(2-phenylethyl)piperidine
CID 59910919
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
CID 154790096
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methylthiolan-1-ium?
The IUPAC name of 2-benzyl-1-methylthiolan-1-ium (CID 160751915) is 2-benzyl-1-methylthiolan-1-ium.
What is the SMILES notation for 2-benzyl-1-methylthiolan-1-ium?
The canonical SMILES for 2-benzyl-1-methylthiolan-1-ium is C[S+]1CCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-methylthiolan-1-ium?
The InChIKey is RWYAFDGCSUNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17S/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1.
What are the key properties of 2-benzyl-1-methylthiolan-1-ium?
2-benzyl-1-methylthiolan-1-ium has a molecular weight of 193.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methylthiolan-1-ium is sourced from PubChem (CID 160751915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).