3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol

C16H22O3S — CID 15429828

IUPAC3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
SMILESOCCC[C@H]1O[C@@H](CCO)[C@]2(Sc3ccccc3)C[C@H]12
InChIInChI=1S/C16H22O3S/c17-9-4-7-14-13-11-16(13,15(19-14)8-10-18)20-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-18H,4,7-11H2/t13-,14-,15+,16+/m1/s1
InChIKeySPTVGARYZCIOLF-WCVJEAGWSA-N
MW294.42 g/mol
LogP2.46
Rot. Bonds7

About 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol

3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol (PubChem CID 15429828) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
PubChem CID15429828
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
SMILESOCCC[C@H]1O[C@@H](CCO)[C@]2(Sc3ccccc3)C[C@H]12
InChIInChI=1S/C16H22O3S/c17-9-4-7-14-13-11-16(13,15(19-14)8-10-18)20-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-18H,4,7-11H2/t13-,14-,15+,16+/m1/s1
InChIKeySPTVGARYZCIOLF-WCVJEAGWSA-N
XLogP2.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclohexyl)propane-1,3-diol
CID 13542714
(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120594
(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol
CID 135032116
(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane
CID 135050719
[(1S,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
CID 135068801
[(1R,4R)-4-(phenylsulfanylmethyl)-2,3-dioxaspiro[4.5]decan-1-yl]methanol
CID 135068802
(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
CID 138984112

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The IUPAC name of 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol (CID 15429828) is 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol is OCCC[C@H]1O[C@@H](CCO)[C@]2(Sc3ccccc3)C[C@H]12.
What is the InChIKey of 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The InChIKey is SPTVGARYZCIOLF-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H22O3S/c17-9-4-7-14-13-11-16(13,15(19-14)8-10-18)20-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-18H,4,7-11H2/t13-,14-,15+,16+/m1/s1.
What are the key properties of 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol has a molecular weight of 294.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol is sourced from PubChem (CID 15429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).