[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol

C16H22O2S — CID 12027293

IUPAC[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol
SMILESOC[C@H]1C[C@@H](Sc2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C16H22O2S/c17-12-13-11-15(19-14-7-3-1-4-8-14)16(18-13)9-5-2-6-10-16/h1,3-4,7-8,13,15,17H,2,5-6,9-12H2/t13-,15-/m1/s1
InChIKeyQJPMTQNGYBQJPK-UKRRQHHQSA-N
MW278.42 g/mol
LogP3.63
Rot. Bonds3

About [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol

[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol (PubChem CID 12027293) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol
PubChem CID12027293
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol
SMILESOC[C@H]1C[C@@H](Sc2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C16H22O2S/c17-12-13-11-15(19-14-7-3-1-4-8-14)16(18-13)9-5-2-6-10-16/h1,3-4,7-8,13,15,17H,2,5-6,9-12H2/t13-,15-/m1/s1
InChIKeyQJPMTQNGYBQJPK-UKRRQHHQSA-N
XLogP3.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476483
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol
CID 15946910
(2R,3S)-2-(hydroxymethyl)-5-(4-methylphenyl)sulfanyloxolan-3-ol
CID 102307951
[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844362
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844363
(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 134931274
(1S,2R)-1-cyclohexyl-2-phenylsulfanylpent-4-en-1-ol
CID 135043545
[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
CID 135068801

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol?
The IUPAC name of [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol (CID 12027293) is [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol.
What is the SMILES notation for [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol?
The canonical SMILES for [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol is OC[C@H]1C[C@@H](Sc2ccccc2)C2(CCCCC2)O1.
What is the InChIKey of [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol?
The InChIKey is QJPMTQNGYBQJPK-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H22O2S/c17-12-13-11-15(19-14-7-3-1-4-8-14)16(18-13)9-5-2-6-10-16/h1,3-4,7-8,13,15,17H,2,5-6,9-12H2/t13-,15-/m1/s1.
What are the key properties of [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol?
[(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol has a molecular weight of 278.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-phenylsulfanyl-1-oxaspiro[4.5]decan-2-yl]methanol is sourced from PubChem (CID 12027293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).