(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol

C21H36O2S2Si — CID 10001754

IUPAC(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O2S2Si/c1-20(2,3)26(4,5)23-15-13-18(22)17-21(14-9-10-16-24-21)25-19-11-7-6-8-12-19/h6-8,11-12,18,22H,9-10,13-17H2,1-5H3/t18-,21+/m1/s1
InChIKeyGNMCODNBSVZAST-NQIIRXRSSA-N
MW412.74 g/mol
LogP6.55
Rot. Bonds8

About (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol

(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol (PubChem CID 10001754) has the molecular formula C21H36O2S2Si and a molecular weight of 412.74 g/mol. Its IUPAC name is (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
PubChem CID10001754
Molecular FormulaC21H36O2S2Si
Molecular Weight412.74 g/mol
Exact Mass412.19
IUPAC Name(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C21H36O2S2Si/c1-20(2,3)26(4,5)23-15-13-18(22)17-21(14-9-10-16-24-21)25-19-11-7-6-8-12-19/h6-8,11-12,18,22H,9-10,13-17H2,1-5H3/t18-,21+/m1/s1
InChIKeyGNMCODNBSVZAST-NQIIRXRSSA-N
XLogP6.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
1,1-Bis(phenylsulfanyl)undecan-3-ol
CID 10691720
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
(2R,3S,4S,5S,6R)-2-(((tert-butyldimethylsilyl)oxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 11773595
(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
CID 59053274
1,1-Bis(phenylsulfanyl)undecan-3-yloxy-dimethyl-propylsilane
CID 134877975
trimethyl-[(1S,3R)-6-phenylsulfanyl-1-(3-phenylsulfanylpropyl)-3-trimethylsilyloxyhexoxy]silane
CID 134878963
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
(Z)-2-(phenylsulfanylmethyl)-1-triethylsilylhept-1-en-3-ol
CID 135020766
(Z)-10-phenylsulfanyl-13-tri(propan-2-yl)silyltridec-10-en-12-yn-1-ol
CID 139252417
(2R,3S,4S,5S,6S)-2-(((tert-butyldimethylsilyl)oxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 166177055
(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol
CID 10902613

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol?
The IUPAC name of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol (CID 10001754) is (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol.
What is the SMILES notation for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol?
The canonical SMILES for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol is CC(C)(C)[Si](C)(C)OCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1.
What is the InChIKey of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol?
The InChIKey is GNMCODNBSVZAST-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H36O2S2Si/c1-20(2,3)26(4,5)23-15-13-18(22)17-21(14-9-10-16-24-21)25-19-11-7-6-8-12-19/h6-8,11-12,18,22H,9-10,13-17H2,1-5H3/t18-,21+/m1/s1.
What are the key properties of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol?
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol has a molecular weight of 412.74 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol is sourced from PubChem (CID 10001754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).