(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol

C20H24O2S — CID 18607735

IUPAC(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol
SMILESOCCCC[C@H](O)[C@@H](/C=C\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24O2S/c21-16-8-7-13-19(22)20(23-18-11-5-2-6-12-18)15-14-17-9-3-1-4-10-17/h1-6,9-12,14-15,19-22H,7-8,13,16H2/b15-14-/t19-,20+/m0/s1
InChIKeyLWZFBNHTGBVVRB-ATGVFMLPSA-N
MW328.48 g/mol
LogP4.38
Rot. Bonds9

About (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol

(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol (PubChem CID 18607735) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol.

Molecular Properties

Compound Name(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol
PubChem CID18607735
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol
SMILESOCCCC[C@H](O)[C@@H](/C=C\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24O2S/c21-16-8-7-13-19(22)20(23-18-11-5-2-6-12-18)15-14-17-9-3-1-4-10-17/h1-6,9-12,14-15,19-22H,7-8,13,16H2/b15-14-/t19-,20+/m0/s1
InChIKeyLWZFBNHTGBVVRB-ATGVFMLPSA-N
XLogP4.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol?
The IUPAC name of (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol (CID 18607735) is (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol.
What is the SMILES notation for (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol?
The canonical SMILES for (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol is OCCCC[C@H](O)[C@@H](/C=C\c1ccccc1)Sc1ccccc1.
What is the InChIKey of (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol?
The InChIKey is LWZFBNHTGBVVRB-ATGVFMLPSA-N. The full InChI is InChI=1S/C20H24O2S/c21-16-8-7-13-19(22)20(23-18-11-5-2-6-12-18)15-14-17-9-3-1-4-10-17/h1-6,9-12,14-15,19-22H,7-8,13,16H2/b15-14-/t19-,20+/m0/s1.
What are the key properties of (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol?
(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol has a molecular weight of 328.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol is sourced from PubChem (CID 18607735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).