tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane

C22H29NOSSi — CID 175729927

IUPACtert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C=S
InChIInChI=1S/C22H29NOSSi/c1-5-12-19(23-18-25)17-24-26(22(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,5,12,17H2,1-4H3/t19-/m0/s1
InChIKeyJOXACXGKJABDLG-IBGZPJMESA-N
MW383.63 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane

tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane (PubChem CID 175729927) has the molecular formula C22H29NOSSi and a molecular weight of 383.63 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane
PubChem CID175729927
Molecular FormulaC22H29NOSSi
Molecular Weight383.63 g/mol
Exact Mass383.17
IUPAC Nametert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C=S
InChIInChI=1S/C22H29NOSSi/c1-5-12-19(23-18-25)17-24-26(22(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,5,12,17H2,1-4H3/t19-/m0/s1
InChIKeyJOXACXGKJABDLG-IBGZPJMESA-N
XLogP4.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(2R)-5-bromo-2-methylpentoxy]-tert-butyl-diphenylsilane
CID 15282997
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-sulfanylpropan-2-ol
CID 15451317
4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanenitrile
CID 78163046
(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol
CID 129407863

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane (CID 175729927) is tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane is CCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C=S.
What is the InChIKey of tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane?
The InChIKey is JOXACXGKJABDLG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29NOSSi/c1-5-12-19(23-18-25)17-24-26(22(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,5,12,17H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane?
tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane has a molecular weight of 383.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane is sourced from PubChem (CID 175729927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).