2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol

C26H29BrO2S — CID 59860986

IUPAC2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol
SMILESCC(C)(Br)C(O)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29BrO2S/c1-25(2,27)24(28)29-19-12-20-30-26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24,28H,12,19-20H2,1-2H3
InChIKeyFSCHSTZDSSFEFU-UHFFFAOYSA-N
MW485.49 g/mol
LogP6.61
Rot. Bonds10

About 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol

2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol (PubChem CID 59860986) has the molecular formula C26H29BrO2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol.

Molecular Properties

Compound Name2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol
PubChem CID59860986
Molecular FormulaC26H29BrO2S
Molecular Weight485.49 g/mol
Exact Mass484.11
IUPAC Name2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol
SMILESCC(C)(Br)C(O)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29BrO2S/c1-25(2,27)24(28)29-19-12-20-30-26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24,28H,12,19-20H2,1-2H3
InChIKeyFSCHSTZDSSFEFU-UHFFFAOYSA-N
XLogP6.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol?
The IUPAC name of 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol (CID 59860986) is 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol.
What is the SMILES notation for 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol?
The canonical SMILES for 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol is CC(C)(Br)C(O)OCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol?
The InChIKey is FSCHSTZDSSFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrO2S/c1-25(2,27)24(28)29-19-12-20-30-26(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24,28H,12,19-20H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol?
2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol has a molecular weight of 485.49 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol is sourced from PubChem (CID 59860986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).