(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol

C25H54O3SSi — CID 162458935

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
SMILESCCCCCCCCSCCCCCCCCOC[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3SSi/c1-7-8-9-10-14-17-20-29-21-18-15-12-11-13-16-19-27-23-24(22-26)28-30(5,6)25(2,3)4/h24,26H,7-23H2,1-6H3/t24-/m0/s1
InChIKeyINTWNJYLNAYEMO-DEOSSOPVSA-N
MW462.86 g/mol
LogP7.82
Rot. Bonds21

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol (PubChem CID 162458935) has the molecular formula C25H54O3SSi and a molecular weight of 462.86 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
PubChem CID162458935
Molecular FormulaC25H54O3SSi
Molecular Weight462.86 g/mol
Exact Mass462.36
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
SMILESCCCCCCCCSCCCCCCCCOC[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3SSi/c1-7-8-9-10-14-17-20-29-21-18-15-12-11-13-16-19-27-23-24(22-26)28-30(5,6)25(2,3)4/h24,26H,7-23H2,1-6H3/t24-/m0/s1
InChIKeyINTWNJYLNAYEMO-DEOSSOPVSA-N
XLogP7.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide
CID 90318368
2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
CID 152762097
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
1-butoxypropan-2-yloxy-tert-butyl-dimethylsilane
CID 91697262
2-decylsulfanyl-3-dodecoxypropan-1-ol
CID 57189516
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(E,2S)-2-[tert-butyl(dimethyl)silyl]oxydec-4-en-1-ol
CID 102588755
3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 54387312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol (CID 162458935) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol is CCCCCCCCSCCCCCCCCOC[C@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol?
The InChIKey is INTWNJYLNAYEMO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H54O3SSi/c1-7-8-9-10-14-17-20-29-21-18-15-12-11-13-16-19-27-23-24(22-26)28-30(5,6)25(2,3)4/h24,26H,7-23H2,1-6H3/t24-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol has a molecular weight of 462.86 g/mol, XLogP of 7.82, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol is sourced from PubChem (CID 162458935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).