tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane

C27H50O3S2Si2 — CID 10076032

IUPACtert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](C[C@@]1(Sc2ccccc2)CCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C27H50O3S2Si2/c1-26(2,3)34(7,8)30-18-16-24(29-23-28-19-21-33(4,5)6)22-27(17-12-13-20-31-27)32-25-14-10-9-11-15-25/h9-11,14-15,24H,12-13,16-23H2,1-8H3/t24-,27+/m1/s1
InChIKeyPLRIZWPJORYESF-SQHAQQRYSA-N
MW543.00 g/mol
LogP8.89
Rot. Bonds14

About tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane

tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane (PubChem CID 10076032) has the molecular formula C27H50O3S2Si2 and a molecular weight of 543.00 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane
PubChem CID10076032
Molecular FormulaC27H50O3S2Si2
Molecular Weight543.00 g/mol
Exact Mass542.27
IUPAC Nametert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](C[C@@]1(Sc2ccccc2)CCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C27H50O3S2Si2/c1-26(2,3)34(7,8)30-18-16-24(29-23-28-19-21-33(4,5)6)22-27(17-12-13-20-31-27)32-25-14-10-9-11-15-25/h9-11,14-15,24H,12-13,16-23H2,1-8H3/t24-,27+/m1/s1
InChIKeyPLRIZWPJORYESF-SQHAQQRYSA-N
XLogP8.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 11338853
1,1-Bis(phenylsulfanyl)undecan-3-yloxy-dimethyl-propylsilane
CID 134877975
trimethyl-[(1S,3R)-6-phenylsulfanyl-1-(3-phenylsulfanylpropyl)-3-trimethylsilyloxyhexoxy]silane
CID 134878963
TBDMS(-3)[TBDMS(-4)]2,6-deoxy-Hex-SPh
CID 135022444
[(3S,4R,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135022445
[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135022447
tert-butyl-[(3R,4R,6R)-3-[(2R,5R,6S)-5-(methoxymethoxy)-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022781
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]6-deoxy-Hex-SPh
CID 164668714
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-phenylsulfanylthian-2-yl]butan-2-ol
CID 10001754
(2S,4S,6S)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10019056

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane (CID 10076032) is tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane is CC(C)(C)[Si](C)(C)OCC[C@H](C[C@@]1(Sc2ccccc2)CCCCS1)OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane?
The InChIKey is PLRIZWPJORYESF-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H50O3S2Si2/c1-26(2,3)34(7,8)30-18-16-24(29-23-28-19-21-33(4,5)6)22-27(17-12-13-20-31-27)32-25-14-10-9-11-15-25/h9-11,14-15,24H,12-13,16-23H2,1-8H3/t24-,27+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane?
tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane has a molecular weight of 543.00 g/mol, XLogP of 8.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]-3-(2-trimethylsilylethoxymethoxy)butoxy]silane is sourced from PubChem (CID 10076032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).