4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol

C27H31NO3S — CID 70682189

IUPAC4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol
SMILESOc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31NO3S/c29-24-11-13-26(14-12-24)32-20-25(30)19-28-17-15-23(16-18-28)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,29-31H,15-20H2
InChIKeyKVMSRFBGOZHIAR-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.49
Rot. Bonds8

About 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol

4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol (PubChem CID 70682189) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol
PubChem CID70682189
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol
SMILESOc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31NO3S/c29-24-11-13-26(14-12-24)32-20-25(30)19-28-17-15-23(16-18-28)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,29-31H,15-20H2
InChIKeyKVMSRFBGOZHIAR-UHFFFAOYSA-N
XLogP4.49
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol?
The IUPAC name of 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol (CID 70682189) is 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol.
What is the SMILES notation for 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol?
The canonical SMILES for 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol is Oc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol?
The InChIKey is KVMSRFBGOZHIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c29-24-11-13-26(14-12-24)32-20-25(30)19-28-17-15-23(16-18-28)27(31,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25,29-31H,15-20H2.
What are the key properties of 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol?
4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol has a molecular weight of 449.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl]sulfanylphenol is sourced from PubChem (CID 70682189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).