S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate

C27H44O3S3Si — CID 11763268

IUPACS-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate
SMILESC[C@H]1[C@H]([C@H](C)C(=O)SCc2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1[C@H](C)C1SCCS1
InChIInChI=1S/C27H44O3S3Si/c1-18-22(19(2)24(28)33-17-21-13-11-10-12-14-21)29-34(26(4,5)6,27(7,8)9)30-23(18)20(3)25-31-15-16-32-25/h10-14,18-20,22-23,25H,15-17H2,1-9H3/t18-,19-,20-,22+,23-/m0/s1
InChIKeyROHPBWWKYXELCX-JQZONJITSA-N
MW540.93 g/mol
LogP7.99
Rot. Bonds6

About S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate

S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate (PubChem CID 11763268) has the molecular formula C27H44O3S3Si and a molecular weight of 540.93 g/mol. Its IUPAC name is S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate.

Molecular Properties

Compound NameS-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate
PubChem CID11763268
Molecular FormulaC27H44O3S3Si
Molecular Weight540.93 g/mol
Exact Mass540.22
IUPAC NameS-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate
SMILESC[C@H]1[C@H]([C@H](C)C(=O)SCc2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1[C@H](C)C1SCCS1
InChIInChI=1S/C27H44O3S3Si/c1-18-22(19(2)24(28)33-17-21-13-11-10-12-14-21)29-34(26(4,5)6,27(7,8)9)30-23(18)20(3)25-31-15-16-32-25/h10-14,18-20,22-23,25H,15-17H2,1-9H3/t18-,19-,20-,22+,23-/m0/s1
InChIKeyROHPBWWKYXELCX-JQZONJITSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 10992953
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S-tert-butyl (3R,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
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S-benzyl (6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dienethioate
CID 88083440
S-benzyl (2R,3S,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dienethioate
CID 88094909
S-benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)pent-4-enethioate
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CID 10991797
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butanal
CID 11384679
S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
CID 24828357
2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one
CID 101222764
1-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-3-(2-phenyl-1,3-dithian-2-yl)propan-2-one
CID 101239844

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate?
The IUPAC name of S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate (CID 11763268) is S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate.
What is the SMILES notation for S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate?
The canonical SMILES for S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate is C[C@H]1[C@H]([C@H](C)C(=O)SCc2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1[C@H](C)C1SCCS1.
What is the InChIKey of S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate?
The InChIKey is ROHPBWWKYXELCX-JQZONJITSA-N. The full InChI is InChI=1S/C27H44O3S3Si/c1-18-22(19(2)24(28)33-17-21-13-11-10-12-14-21)29-34(26(4,5)6,27(7,8)9)30-23(18)20(3)25-31-15-16-32-25/h10-14,18-20,22-23,25H,15-17H2,1-9H3/t18-,19-,20-,22+,23-/m0/s1.
What are the key properties of S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate?
S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate has a molecular weight of 540.93 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]propanethioate is sourced from PubChem (CID 11763268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).