(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline

C20H32O2S2Si — CID 10992953

IUPAC(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C20H32O2S2Si/c1-19(2,3)25(20(4,5)6)21-13-17-16(22-25)12-18(24-17)23-14-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18?/m0/s1
InChIKeyDLZCGHXHPSVBCI-MYFVLZFPSA-N
MW396.69 g/mol
LogP6.21
Rot. Bonds3

About (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline

(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline (PubChem CID 10992953) has the molecular formula C20H32O2S2Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
PubChem CID10992953
Molecular FormulaC20H32O2S2Si
Molecular Weight396.69 g/mol
Exact Mass396.16
IUPAC Name(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C20H32O2S2Si/c1-19(2,3)25(20(4,5)6)21-13-17-16(22-25)12-18(24-17)23-14-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18?/m0/s1
InChIKeyDLZCGHXHPSVBCI-MYFVLZFPSA-N
XLogP6.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
[(2S,3S)-5-benzylsulfanyl-2-[tert-butyl(dimethyl)silyl]oxythiolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 134878851
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
CID 134882381
(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
CID 135026117
(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine
CID 10929180
[(2R,3S)-5-benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate
CID 153333202
[5-Benzylsulfanyl-3-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]methyl acetate
CID 173816935
ditert-butyl-[(2R,3S)-6-(1,3-dithian-2-yl)-2-methyl-4-methylidene-1-phenylhexan-3-yl]oxy-methylsilane
CID 11027228
TBDMS(-3)[TBDMS(-5)]2-deoxy-4-thio-D-eryPenf-SBn
CID 11092105
[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 25268283
(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 56649923

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline (CID 10992953) is (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The InChIKey is DLZCGHXHPSVBCI-MYFVLZFPSA-N. The full InChI is InChI=1S/C20H32O2S2Si/c1-19(2,3)25(20(4,5)6)21-13-17-16(22-25)12-18(24-17)23-14-15-10-8-7-9-11-15/h7-11,16-18H,12-14H2,1-6H3/t16-,17+,18?/m0/s1.
What are the key properties of (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline has a molecular weight of 396.69 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 10992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).