(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol

C13H18OS — CID 170054438

IUPAC(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(C#CS(C)(C)C)cc1
InChIInChI=1S/C13H18OS/c1-11(14)13-7-5-12(6-8-13)9-10-15(2,3)4/h5-8,11,14H,1-4H3/t11-/m1/s1
InChIKeyYQFJGPDBBLHZGB-LLVKDONJSA-N
MW222.35 g/mol
LogP2.74
Rot. Bonds1

About (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol

(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol (PubChem CID 170054438) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol
PubChem CID170054438
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(C#CS(C)(C)C)cc1
InChIInChI=1S/C13H18OS/c1-11(14)13-7-5-12(6-8-13)9-10-15(2,3)4/h5-8,11,14H,1-4H3/t11-/m1/s1
InChIKeyYQFJGPDBBLHZGB-LLVKDONJSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol?
The IUPAC name of (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol (CID 170054438) is (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol is C[C@@H](O)c1ccc(C#CS(C)(C)C)cc1.
What is the InChIKey of (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol?
The InChIKey is YQFJGPDBBLHZGB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18OS/c1-11(14)13-7-5-12(6-8-13)9-10-15(2,3)4/h5-8,11,14H,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol?
(1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol has a molecular weight of 222.35 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]ethanol is sourced from PubChem (CID 170054438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).