(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid

C18H20O3S — CID 13105343

IUPAC(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid
SMILESO=C(O)CCC[C@@H](O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O3S/c19-16(12-7-13-17(20)21)18(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2,(H,20,21)/t16-,18+/m1/s1
InChIKeyJAKXTBQYILBVHV-AEFFLSMTSA-N
MW316.42 g/mol
LogP4.14
Rot. Bonds8

About (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid

(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid (PubChem CID 13105343) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid
PubChem CID13105343
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid
SMILESO=C(O)CCC[C@@H](O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O3S/c19-16(12-7-13-17(20)21)18(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2,(H,20,21)/t16-,18+/m1/s1
InChIKeyJAKXTBQYILBVHV-AEFFLSMTSA-N
XLogP4.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid?
The IUPAC name of (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid (CID 13105343) is (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid.
What is the SMILES notation for (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid?
The canonical SMILES for (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid is O=C(O)CCC[C@@H](O)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid?
The InChIKey is JAKXTBQYILBVHV-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H20O3S/c19-16(12-7-13-17(20)21)18(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2,(H,20,21)/t16-,18+/m1/s1.
What are the key properties of (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid?
(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid has a molecular weight of 316.42 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid is sourced from PubChem (CID 13105343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).