1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol

C33H38O2SSi — CID 18985108

IUPAC1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol
SMILESCC(O)CC(O)(Sc1ccc(Cc2ccccc2)cc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H38O2SSi/c1-26(34)25-33(35,36-29-22-20-28(21-23-29)24-27-14-8-5-9-15-27)37(32(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,26,34-35H,24-25H2,1-4H3
InChIKeyGNKBVCXDSMFRBQ-UHFFFAOYSA-N
MW526.82 g/mol
LogP6.43
Rot. Bonds9

About 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol

1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol (PubChem CID 18985108) has the molecular formula C33H38O2SSi and a molecular weight of 526.82 g/mol. Its IUPAC name is 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol.

Molecular Properties

Compound Name1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol
PubChem CID18985108
Molecular FormulaC33H38O2SSi
Molecular Weight526.82 g/mol
Exact Mass526.24
IUPAC Name1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol
SMILESCC(O)CC(O)(Sc1ccc(Cc2ccccc2)cc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H38O2SSi/c1-26(34)25-33(35,36-29-22-20-28(21-23-29)24-27-14-8-5-9-15-27)37(32(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,26,34-35H,24-25H2,1-4H3
InChIKeyGNKBVCXDSMFRBQ-UHFFFAOYSA-N
XLogP6.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol?
The IUPAC name of 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol (CID 18985108) is 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol.
What is the SMILES notation for 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol?
The canonical SMILES for 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol is CC(O)CC(O)(Sc1ccc(Cc2ccccc2)cc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol?
The InChIKey is GNKBVCXDSMFRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O2SSi/c1-26(34)25-33(35,36-29-22-20-28(21-23-29)24-27-14-8-5-9-15-27)37(32(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,26,34-35H,24-25H2,1-4H3.
What are the key properties of 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol?
1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol has a molecular weight of 526.82 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol is sourced from PubChem (CID 18985108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).