(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol

C14H20O2S — CID 12008237

IUPAC(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol
SMILESC[C@H](O)[C@H]1C[C@@H](Sc2ccccc2)C(C)(C)O1
InChIInChI=1S/C14H20O2S/c1-10(15)12-9-13(14(2,3)16-12)17-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyUCNJQBLTKUMTOJ-CYZMBNFOSA-N
MW252.38 g/mol
LogP3.10
Rot. Bonds3

About (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol

(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol (PubChem CID 12008237) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol
PubChem CID12008237
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol
SMILESC[C@H](O)[C@H]1C[C@@H](Sc2ccccc2)C(C)(C)O1
InChIInChI=1S/C14H20O2S/c1-10(15)12-9-13(14(2,3)16-12)17-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyUCNJQBLTKUMTOJ-CYZMBNFOSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methanol
CID 134934219
4-Methylphenyl 1-thio-alpha-D-mannopyranoside
CID 23635454
[(2R,3S,5R)-3-fluoro-5-phenylsulfanyloxolan-2-yl]methanol
CID 67645319
2-(Hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 580045
3-[Methoxy(phenylsulfanyl)methyl]thiolan-3-ol
CID 10825000
1-Methoxy-1-phenylsulfanyloctan-2-ol
CID 12572021
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol?
The IUPAC name of (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol (CID 12008237) is (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol?
The canonical SMILES for (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol is C[C@H](O)[C@H]1C[C@@H](Sc2ccccc2)C(C)(C)O1.
What is the InChIKey of (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol?
The InChIKey is UCNJQBLTKUMTOJ-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(15)12-9-13(14(2,3)16-12)17-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol?
(1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol has a molecular weight of 252.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]ethanol is sourced from PubChem (CID 12008237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).