(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol

C19H22O3S — CID 46217444

IUPAC(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol
SMILESC[C@H](/C=C/S(=O)c1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C19H22O3S/c1-16(12-13-23(21)18-10-6-3-7-11-18)19(20)15-22-14-17-8-4-2-5-9-17/h2-13,16,19-20H,14-15H2,1H3/b13-12+/t16-,19-,23?/m1/s1
InChIKeyOIWDSBWPYFUBFV-NKKQPUDASA-N
MW330.45 g/mol
LogP3.52
Rot. Bonds8

About (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol

(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol (PubChem CID 46217444) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol.

Molecular Properties

Compound Name(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol
PubChem CID46217444
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol
SMILESC[C@H](/C=C/S(=O)c1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C19H22O3S/c1-16(12-13-23(21)18-10-6-3-7-11-18)19(20)15-22-14-17-8-4-2-5-9-17/h2-13,16,19-20H,14-15H2,1H3/b13-12+/t16-,19-,23?/m1/s1
InChIKeyOIWDSBWPYFUBFV-NKKQPUDASA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(E)-5-(benzenesulfinyl)-1-phenylmethoxypent-4-en-2-ol
CID 46217340
(E,2S,3R)-3-methyl-1-phenylmethoxy-6-trimethylsilylhex-4-en-2-ol
CID 102275586
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
CID 101421224
CID 174569187
CID 174569187

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol?
The IUPAC name of (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol (CID 46217444) is (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol.
What is the SMILES notation for (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol?
The canonical SMILES for (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol is C[C@H](/C=C/S(=O)c1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol?
The InChIKey is OIWDSBWPYFUBFV-NKKQPUDASA-N. The full InChI is InChI=1S/C19H22O3S/c1-16(12-13-23(21)18-10-6-3-7-11-18)19(20)15-22-14-17-8-4-2-5-9-17/h2-13,16,19-20H,14-15H2,1H3/b13-12+/t16-,19-,23?/m1/s1.
What are the key properties of (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol?
(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol has a molecular weight of 330.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol is sourced from PubChem (CID 46217444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).