(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide

C17H27IOS — CID 3066343

IUPAC(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide
SMILESC[S+](C)CCC(O)(c1ccccc1)C1CCCCC1.[I-]
InChIInChI=1S/C17H27OS.HI/c1-19(2)14-13-17(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3,5-6,9-10,16,18H,4,7-8,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWFVREAQRYRBXDW-UHFFFAOYSA-M
MW406.37 g/mol
LogP0.73
Rot. Bonds5

About (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide (PubChem CID 3066343) has the molecular formula C17H27IOS and a molecular weight of 406.37 g/mol. Its IUPAC name is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide.

Molecular Properties

Compound Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide
PubChem CID3066343
Molecular FormulaC17H27IOS
Molecular Weight406.37 g/mol
Exact Mass406.08
IUPAC Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide
SMILESC[S+](C)CCC(O)(c1ccccc1)C1CCCCC1.[I-]
InChIInChI=1S/C17H27OS.HI/c1-19(2)14-13-17(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3,5-6,9-10,16,18H,4,7-8,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWFVREAQRYRBXDW-UHFFFAOYSA-M
XLogP0.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide?
The IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide (CID 3066343) is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide.
What is the SMILES notation for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide?
The canonical SMILES for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide is C[S+](C)CCC(O)(c1ccccc1)C1CCCCC1.[I-].
What is the InChIKey of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide?
The InChIKey is WFVREAQRYRBXDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27OS.HI/c1-19(2)14-13-17(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3,5-6,9-10,16,18H,4,7-8,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide?
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide has a molecular weight of 406.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium iodide is sourced from PubChem (CID 3066343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).