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

C17H27OS+ — CID 3066344

IUPAC(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium
SMILESC[S+](C)CCC(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H27OS/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/q+1
InChIKeyOXTIIWSSHWVOTM-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.72
Rot. Bonds5

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

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium (PubChem CID 3066344) has the molecular formula C17H27OS+ and a molecular weight of 279.47 g/mol. Its IUPAC name is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium.

Molecular Properties

Compound Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium
PubChem CID3066344
Molecular FormulaC17H27OS+
Molecular Weight279.47 g/mol
Exact Mass279.18
IUPAC Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium
SMILESC[S+](C)CCC(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H27OS/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/q+1
InChIKeyOXTIIWSSHWVOTM-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium?
The IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium (CID 3066344) is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium.
What is the SMILES notation for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium?
The canonical SMILES for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium is C[S+](C)CCC(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium?
The InChIKey is OXTIIWSSHWVOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27OS/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/q+1.
What are the key properties of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium?
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium has a molecular weight of 279.47 g/mol, XLogP of 3.72, 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 is sourced from PubChem (CID 3066344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).