1-hexadecylsulfanyl-3-trityloxypropan-2-ol

C38H54O2S — CID 13002864

IUPAC1-hexadecylsulfanyl-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-41-33-37(39)32-40-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3
InChIKeyBMVOLHXWDRQZOS-UHFFFAOYSA-N
MW574.92 g/mol
LogP10.57
Rot. Bonds23

About 1-hexadecylsulfanyl-3-trityloxypropan-2-ol

1-hexadecylsulfanyl-3-trityloxypropan-2-ol (PubChem CID 13002864) has the molecular formula C38H54O2S and a molecular weight of 574.92 g/mol. Its IUPAC name is 1-hexadecylsulfanyl-3-trityloxypropan-2-ol.

Molecular Properties

Compound Name1-hexadecylsulfanyl-3-trityloxypropan-2-ol
PubChem CID13002864
Molecular FormulaC38H54O2S
Molecular Weight574.92 g/mol
Exact Mass574.38
IUPAC Name1-hexadecylsulfanyl-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-41-33-37(39)32-40-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3
InChIKeyBMVOLHXWDRQZOS-UHFFFAOYSA-N
XLogP10.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylsulfanyl-3-trityloxypropan-2-ol?
The IUPAC name of 1-hexadecylsulfanyl-3-trityloxypropan-2-ol (CID 13002864) is 1-hexadecylsulfanyl-3-trityloxypropan-2-ol.
What is the SMILES notation for 1-hexadecylsulfanyl-3-trityloxypropan-2-ol?
The canonical SMILES for 1-hexadecylsulfanyl-3-trityloxypropan-2-ol is CCCCCCCCCCCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-hexadecylsulfanyl-3-trityloxypropan-2-ol?
The InChIKey is BMVOLHXWDRQZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-41-33-37(39)32-40-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3.
What are the key properties of 1-hexadecylsulfanyl-3-trityloxypropan-2-ol?
1-hexadecylsulfanyl-3-trityloxypropan-2-ol has a molecular weight of 574.92 g/mol, XLogP of 10.57, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylsulfanyl-3-trityloxypropan-2-ol is sourced from PubChem (CID 13002864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).