(3S,4S)-3,4-ditrityloxythiolane

C42H36O2S — CID 102135862

IUPAC(3S,4S)-3,4-ditrityloxythiolane
SMILESc1ccc(C(O[C@@H]2CSC[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H36O2S/c1-7-19-33(20-8-1)41(34-21-9-2-10-22-34,35-23-11-3-12-24-35)43-39-31-45-32-40(39)44-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32H2/t39-,40-/m1/s1
InChIKeyQLNITVAEIIMQEX-XRSDMRJBSA-N
MW604.82 g/mol
LogP9.49
Rot. Bonds10

About (3S,4S)-3,4-ditrityloxythiolane

(3S,4S)-3,4-ditrityloxythiolane (PubChem CID 102135862) has the molecular formula C42H36O2S and a molecular weight of 604.82 g/mol. Its IUPAC name is (3S,4S)-3,4-ditrityloxythiolane.

Molecular Properties

Compound Name(3S,4S)-3,4-ditrityloxythiolane
PubChem CID102135862
Molecular FormulaC42H36O2S
Molecular Weight604.82 g/mol
Exact Mass604.24
IUPAC Name(3S,4S)-3,4-ditrityloxythiolane
SMILESc1ccc(C(O[C@@H]2CSC[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H36O2S/c1-7-19-33(20-8-1)41(34-21-9-2-10-22-34,35-23-11-3-12-24-35)43-39-31-45-32-40(39)44-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32H2/t39-,40-/m1/s1
InChIKeyQLNITVAEIIMQEX-XRSDMRJBSA-N
XLogP9.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 225077
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
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Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
1-(1,3-Dithiolan-2-yl)-4-trityloxybutane-2,3-diol
CID 265955
1-Heptylsulfanyl-3-trityloxy-propan-2-ol
CID 390882
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
CID 101011550

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-ditrityloxythiolane?
The IUPAC name of (3S,4S)-3,4-ditrityloxythiolane (CID 102135862) is (3S,4S)-3,4-ditrityloxythiolane.
What is the SMILES notation for (3S,4S)-3,4-ditrityloxythiolane?
The canonical SMILES for (3S,4S)-3,4-ditrityloxythiolane is c1ccc(C(O[C@@H]2CSC[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-3,4-ditrityloxythiolane?
The InChIKey is QLNITVAEIIMQEX-XRSDMRJBSA-N. The full InChI is InChI=1S/C42H36O2S/c1-7-19-33(20-8-1)41(34-21-9-2-10-22-34,35-23-11-3-12-24-35)43-39-31-45-32-40(39)44-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32H2/t39-,40-/m1/s1.
What are the key properties of (3S,4S)-3,4-ditrityloxythiolane?
(3S,4S)-3,4-ditrityloxythiolane has a molecular weight of 604.82 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-ditrityloxythiolane is sourced from PubChem (CID 102135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).