1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol

C14H18O3S — CID 134928182

IUPAC1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol
SMILESCC(O)[C@H]1C[C@@H](/C=C/CSc2ccccc2)OO1
InChIInChI=1S/C14H18O3S/c1-11(15)14-10-12(16-17-14)6-5-9-18-13-7-3-2-4-8-13/h2-8,11-12,14-15H,9-10H2,1H3/b6-5+/t11?,12-,14-/m1/s1
InChIKeyQSYKGNSMSOSKAZ-DFIRHEJRSA-N
MW266.36 g/mol
LogP2.80
Rot. Bonds5

About 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol

1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol (PubChem CID 134928182) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol.

Molecular Properties

Compound Name1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol
PubChem CID134928182
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol
SMILESCC(O)[C@H]1C[C@@H](/C=C/CSc2ccccc2)OO1
InChIInChI=1S/C14H18O3S/c1-11(15)14-10-12(16-17-14)6-5-9-18-13-7-3-2-4-8-13/h2-8,11-12,14-15H,9-10H2,1H3/b6-5+/t11?,12-,14-/m1/s1
InChIKeyQSYKGNSMSOSKAZ-DFIRHEJRSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Phenylthio)-1,2-propanediol
CID 21231
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
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(2S,3R,4E)-1-phenylsulfanylhepta-4,6-diene-2,3-diol
CID 44195650
Phenyl 1-thio-beta-D-xylopyranoside
CID 10466912
(3R)-1-phenylsulfanylpentan-3-ol
CID 12836446
(2S)-3-phenylsulfanylpropane-1,2-diol
CID 13136544
Phenyl 1-thio-alpha-l-arabinopyranoside
CID 15489179
1-Phenylsulfanylhex-5-en-2-ol
CID 65141970

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol?
The IUPAC name of 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol (CID 134928182) is 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol.
What is the SMILES notation for 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol?
The canonical SMILES for 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol is CC(O)[C@H]1C[C@@H](/C=C/CSc2ccccc2)OO1.
What is the InChIKey of 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol?
The InChIKey is QSYKGNSMSOSKAZ-DFIRHEJRSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(15)14-10-12(16-17-14)6-5-9-18-13-7-3-2-4-8-13/h2-8,11-12,14-15H,9-10H2,1H3/b6-5+/t11?,12-,14-/m1/s1.
What are the key properties of 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol?
1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol has a molecular weight of 266.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol is sourced from PubChem (CID 134928182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).