[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide

C16H25IOS — CID 10691895

IUPAC[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide
SMILESC[S+](C)[C@@H](c1ccccc1)[C@H](O)C1CCCCC1.[I-]
InChIInChI=1S/C16H25OS.HI/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;/h4,7-8,11-13,15-17H,3,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t15-,16+;/m1./s1
InChIKeyREASBVUTILLWPW-RCPFAERMSA-M
MW392.35 g/mol
LogP0.55
Rot. Bonds4

About [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide

[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide (PubChem CID 10691895) has the molecular formula C16H25IOS and a molecular weight of 392.35 g/mol. Its IUPAC name is [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide.

Molecular Properties

Compound Name[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide
PubChem CID10691895
Molecular FormulaC16H25IOS
Molecular Weight392.35 g/mol
Exact Mass392.07
IUPAC Name[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide
SMILESC[S+](C)[C@@H](c1ccccc1)[C@H](O)C1CCCCC1.[I-]
InChIInChI=1S/C16H25OS.HI/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;/h4,7-8,11-13,15-17H,3,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t15-,16+;/m1./s1
InChIKeyREASBVUTILLWPW-RCPFAERMSA-M
XLogP0.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 50.55
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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Related Compounds

(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002
(R)-cycloheptyl(phenyl)methanol
CID 94502427
(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779
1-cyclopentyl-2-methoxy-2-phenylethanol
CID 116756943
2-[[(1R)-1-cyclohexylethyl]amino]-1-phenylethanol
CID 81386513
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
2-amino-1-cyclopropyl-2-phenylethanol
CID 62720038
cyclohexyl(phenyl)methanamine
CID 11064121
[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
CID 10802419
(1R,2S)-1-cyclohexyl-2-phenyl-2-pyridin-2-ylethanol
CID 125488579
1-cyclohexyl-3-(dimethylamino)-1-phenylpropan-2-ol
CID 12549093

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide?
The IUPAC name of [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide (CID 10691895) is [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide.
What is the SMILES notation for [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide?
The canonical SMILES for [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide is C[S+](C)[C@@H](c1ccccc1)[C@H](O)C1CCCCC1.[I-].
What is the InChIKey of [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide?
The InChIKey is REASBVUTILLWPW-RCPFAERMSA-M. The full InChI is InChI=1S/C16H25OS.HI/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;/h4,7-8,11-13,15-17H,3,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t15-,16+;/m1./s1.
What are the key properties of [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide?
[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide has a molecular weight of 392.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide is sourced from PubChem (CID 10691895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).