[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol

C14H18O3S — CID 134928069

IUPAC[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol
SMILESC[C@H]1[C@H](CO)OO[C@@H]1/C=C/CSc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11-13(16-17-14(11)10-15)8-5-9-18-12-6-3-2-4-7-12/h2-8,11,13-15H,9-10H2,1H3/b8-5+/t11-,13-,14+/m1/s1
InChIKeyQQVVSYZUAFMYQV-QNVIYKEWSA-N
MW266.36 g/mol
LogP2.66
Rot. Bonds5

About [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol

[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol (PubChem CID 134928069) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol
PubChem CID134928069
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol
SMILESC[C@H]1[C@H](CO)OO[C@@H]1/C=C/CSc1ccccc1
InChIInChI=1S/C14H18O3S/c1-11-13(16-17-14(11)10-15)8-5-9-18-12-6-3-2-4-7-12/h2-8,11,13-15H,9-10H2,1H3/b8-5+/t11-,13-,14+/m1/s1
InChIKeyQQVVSYZUAFMYQV-QNVIYKEWSA-N
XLogP2.66
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 ≤ 52.66
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-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
(1S)-1-[(3R,4S)-1-benzyl-4-hydroxythiolan-1-ium-3-yl]ethane-1,2-diol bromide
CID 122182686
3-Methyl-2-(phenylsulfanylmethyl)oxolan-2-ol
CID 10585253
2-(2-Phenylsulfanylethyl)propane-1,3-diol
CID 11218119
(2S,3R)-1-phenylsulfanylhexane-2,3-diol
CID 14936043
(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol
CID 134894017
(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol
CID 134895893
(5R)-3-(2-hydroperoxypropan-2-yl)-5-(phenylsulfanylmethyl)dioxolane
CID 134927961
1-[(3R,5S)-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]ethanol
CID 134928182
(1S)-2-methoxy-1-[(2R,3R)-2-phenylsulfanyloxetan-3-yl]ethanol
CID 134995597
(3R,4R)-1-phenylsulfanylhexane-3,4-diol
CID 135056692
2-[(3S,5R)-5-(phenylsulfanylmethyl)dioxolan-3-yl]propan-2-ol
CID 135067881

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol?
The IUPAC name of [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol (CID 134928069) is [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol.
What is the SMILES notation for [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol?
The canonical SMILES for [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol is C[C@H]1[C@H](CO)OO[C@@H]1/C=C/CSc1ccccc1.
What is the InChIKey of [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol?
The InChIKey is QQVVSYZUAFMYQV-QNVIYKEWSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-13(16-17-14(11)10-15)8-5-9-18-12-6-3-2-4-7-12/h2-8,11,13-15H,9-10H2,1H3/b8-5+/t11-,13-,14+/m1/s1.
What are the key properties of [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol?
[(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol has a molecular weight of 266.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-methyl-5-[(E)-3-phenylsulfanylprop-1-enyl]dioxolan-3-yl]methanol is sourced from PubChem (CID 134928069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).