(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol

C46H46O3S — CID 135054414

IUPAC(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol
SMILESCC(C)(C)S[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H46O3S/c1-44(2,3)50-43(35-49-46(39-28-16-7-17-29-39,40-30-18-8-19-31-40)41-32-20-9-21-33-41)42(47)34-48-45(36-22-10-4-11-23-36,37-24-12-5-13-25-37)38-26-14-6-15-27-38/h4-33,42-43,47H,34-35H2,1-3H3/t42-,43-/m1/s1
InChIKeyLSCFVWSOYXSYJI-OCQXTOTRSA-N
MW678.94 g/mol
LogP10.27
Rot. Bonds14

About (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol

(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol (PubChem CID 135054414) has the molecular formula C46H46O3S and a molecular weight of 678.94 g/mol. Its IUPAC name is (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol
PubChem CID135054414
Molecular FormulaC46H46O3S
Molecular Weight678.94 g/mol
Exact Mass678.32
IUPAC Name(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol
SMILESCC(C)(C)S[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H46O3S/c1-44(2,3)50-43(35-49-46(39-28-16-7-17-29-39,40-30-18-8-19-31-40)41-32-20-9-21-33-41)42(47)34-48-45(36-22-10-4-11-23-36,37-24-12-5-13-25-37)38-26-14-6-15-27-38/h4-33,42-43,47H,34-35H2,1-3H3/t42-,43-/m1/s1
InChIKeyLSCFVWSOYXSYJI-OCQXTOTRSA-N
XLogP10.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol?
The IUPAC name of (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol (CID 135054414) is (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol is CC(C)(C)S[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol?
The InChIKey is LSCFVWSOYXSYJI-OCQXTOTRSA-N. The full InChI is InChI=1S/C46H46O3S/c1-44(2,3)50-43(35-49-46(39-28-16-7-17-29-39,40-30-18-8-19-31-40)41-32-20-9-21-33-41)42(47)34-48-45(36-22-10-4-11-23-36,37-24-12-5-13-25-37)38-26-14-6-15-27-38/h4-33,42-43,47H,34-35H2,1-3H3/t42-,43-/m1/s1.
What are the key properties of (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol?
(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol has a molecular weight of 678.94 g/mol, XLogP of 10.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol is sourced from PubChem (CID 135054414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).