(2S)-2-methyl-1-phenylthiolan-1-ium iodide

C11H15IS — CID 10902836

IUPAC(2S)-2-methyl-1-phenylthiolan-1-ium iodide
SMILESC[C@H]1CCC[S+]1c1ccccc1.[I-]
InChIInChI=1S/C11H15S.HI/c1-10-6-5-9-12(10)11-7-3-2-4-8-11;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1/t10-,12?;/m0./s1
InChIKeyJIMBAHLTDVJCGX-JQQXDGTNSA-M
MW306.21 g/mol
LogP-0.15
Rot. Bonds1

About (2S)-2-methyl-1-phenylthiolan-1-ium iodide

(2S)-2-methyl-1-phenylthiolan-1-ium iodide (PubChem CID 10902836) has the molecular formula C11H15IS and a molecular weight of 306.21 g/mol. Its IUPAC name is (2S)-2-methyl-1-phenylthiolan-1-ium iodide.

Molecular Properties

Compound Name(2S)-2-methyl-1-phenylthiolan-1-ium iodide
PubChem CID10902836
Molecular FormulaC11H15IS
Molecular Weight306.21 g/mol
Exact Mass305.99
IUPAC Name(2S)-2-methyl-1-phenylthiolan-1-ium iodide
SMILESC[C@H]1CCC[S+]1c1ccccc1.[I-]
InChIInChI=1S/C11H15S.HI/c1-10-6-5-9-12(10)11-7-3-2-4-8-11;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1/t10-,12?;/m0./s1
InChIKeyJIMBAHLTDVJCGX-JQQXDGTNSA-M
XLogP-0.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-phenylthiolan-1-ium iodide?
The IUPAC name of (2S)-2-methyl-1-phenylthiolan-1-ium iodide (CID 10902836) is (2S)-2-methyl-1-phenylthiolan-1-ium iodide.
What is the SMILES notation for (2S)-2-methyl-1-phenylthiolan-1-ium iodide?
The canonical SMILES for (2S)-2-methyl-1-phenylthiolan-1-ium iodide is C[C@H]1CCC[S+]1c1ccccc1.[I-].
What is the InChIKey of (2S)-2-methyl-1-phenylthiolan-1-ium iodide?
The InChIKey is JIMBAHLTDVJCGX-JQQXDGTNSA-M. The full InChI is InChI=1S/C11H15S.HI/c1-10-6-5-9-12(10)11-7-3-2-4-8-11;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1/t10-,12?;/m0./s1.
What are the key properties of (2S)-2-methyl-1-phenylthiolan-1-ium iodide?
(2S)-2-methyl-1-phenylthiolan-1-ium iodide has a molecular weight of 306.21 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-phenylthiolan-1-ium iodide is sourced from PubChem (CID 10902836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).