3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol

C30H30O3S4 — CID 88758824

IUPAC3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol
SMILESCC(CO)OCC(O)(Sc1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C30H30O3S4/c1-24(22-31)33-23-29(32,34-25-14-6-2-7-15-25)30(35-26-16-8-3-9-17-26,36-27-18-10-4-11-19-27)37-28-20-12-5-13-21-28/h2-21,24,31-32H,22-23H2,1H3
InChIKeyFVODCCNVMXDINB-UHFFFAOYSA-N
MW566.84 g/mol
LogP7.90
Rot. Bonds13

About 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol

3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol (PubChem CID 88758824) has the molecular formula C30H30O3S4 and a molecular weight of 566.84 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol
PubChem CID88758824
Molecular FormulaC30H30O3S4
Molecular Weight566.84 g/mol
Exact Mass566.11
IUPAC Name3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol
SMILESCC(CO)OCC(O)(Sc1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C30H30O3S4/c1-24(22-31)33-23-29(32,34-25-14-6-2-7-15-25)30(35-26-16-8-3-9-17-26,36-27-18-10-4-11-19-27)37-28-20-12-5-13-21-28/h2-21,24,31-32H,22-23H2,1H3
InChIKeyFVODCCNVMXDINB-UHFFFAOYSA-N
XLogP7.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol (CID 88758824) is 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol is CC(CO)OCC(O)(Sc1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol?
The InChIKey is FVODCCNVMXDINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O3S4/c1-24(22-31)33-23-29(32,34-25-14-6-2-7-15-25)30(35-26-16-8-3-9-17-26,36-27-18-10-4-11-19-27)37-28-20-12-5-13-21-28/h2-21,24,31-32H,22-23H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol?
3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol has a molecular weight of 566.84 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yloxy)-1,1,1,2-tetrakis(phenylsulfanyl)propan-2-ol is sourced from PubChem (CID 88758824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).