(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol

C21H36O2SSi — CID 102523446

IUPAC(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol
SMILESC=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](SC)[C@H](O)c1ccccc1
InChIInChI=1S/C21H36O2SSi/c1-15(2)25(16(3)4,17(5)6)23-14-18(7)21(24-8)20(22)19-12-10-9-11-13-19/h9-13,15-17,20-22H,7,14H2,1-6,8H3/t20-,21+/m1/s1
InChIKeyMSXPCXSQRGVXOU-RTWAWAEBSA-N
MW380.67 g/mol
LogP6.20
Rot. Bonds10

About (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol

(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol (PubChem CID 102523446) has the molecular formula C21H36O2SSi and a molecular weight of 380.67 g/mol. Its IUPAC name is (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol
PubChem CID102523446
Molecular FormulaC21H36O2SSi
Molecular Weight380.67 g/mol
Exact Mass380.22
IUPAC Name(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol
SMILESC=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](SC)[C@H](O)c1ccccc1
InChIInChI=1S/C21H36O2SSi/c1-15(2)25(16(3)4,17(5)6)23-14-18(7)21(24-8)20(22)19-12-10-9-11-13-19/h9-13,15-17,20-22H,7,14H2,1-6,8H3/t20-,21+/m1/s1
InChIKeyMSXPCXSQRGVXOU-RTWAWAEBSA-N
XLogP6.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-hydroxy-2-methylsulfanyl-3-phenylpropanoic acid
CID 10632330
[(E)-2-(phenylmethoxymethyl)but-2-enoxy]-tri(propan-2-yl)silane
CID 102420728
(1S)-4-methyl-3-methylidene-1-phenylpentan-1-ol
CID 134966288
(1R,2S)-2-ethenyl-4-methyl-1-phenylpentan-1-ol
CID 139262045
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol
CID 134930493
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
5-methyl-1-phenyl-2-prop-1-en-2-ylheptan-1-ol
CID 173354014
(1S,2R)-2-methyl-1-phenyl-3-trimethylsilylbut-3-en-1-ol
CID 10857402
2-[tri(propan-2-yl)silyloxymethyl]hept-1-en-3-ol
CID 86050315
1,2-diphenylethane-1,2-diol
CID 159073808
methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
CID 167593098

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol?
The IUPAC name of (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol (CID 102523446) is (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol is C=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](SC)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol?
The InChIKey is MSXPCXSQRGVXOU-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H36O2SSi/c1-15(2)25(16(3)4,17(5)6)23-14-18(7)21(24-8)20(22)19-12-10-9-11-13-19/h9-13,15-17,20-22H,7,14H2,1-6,8H3/t20-,21+/m1/s1.
What are the key properties of (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol?
(1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol has a molecular weight of 380.67 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methylsulfanyl-1-phenyl-3-[tri(propan-2-yl)silyloxymethyl]but-3-en-1-ol is sourced from PubChem (CID 102523446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).