(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol

C15H22O2S — CID 11108307

IUPAC(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
SMILESC=CCCC[C@@H](O)[C@H](O)CCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-5-10-14(16)15(17)11-12-18-13-8-6-4-7-9-13/h2,4,6-9,14-17H,1,3,5,10-12H2/t14-,15-/m1/s1
InChIKeyIDUBQAGPQJNFPC-HUUCEWRRSA-N
MW266.41 g/mol
LogP3.25
Rot. Bonds9

About (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol

(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol (PubChem CID 11108307) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
PubChem CID11108307
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
SMILESC=CCCC[C@@H](O)[C@H](O)CCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-5-10-14(16)15(17)11-12-18-13-8-6-4-7-9-13/h2,4,6-9,14-17H,1,3,5,10-12H2/t14-,15-/m1/s1
InChIKeyIDUBQAGPQJNFPC-HUUCEWRRSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol?
The IUPAC name of (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol (CID 11108307) is (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol.
What is the SMILES notation for (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol?
The canonical SMILES for (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol is C=CCCC[C@@H](O)[C@H](O)CCSc1ccccc1.
What is the InChIKey of (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol?
The InChIKey is IDUBQAGPQJNFPC-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22O2S/c1-2-3-5-10-14(16)15(17)11-12-18-13-8-6-4-7-9-13/h2,4,6-9,14-17H,1,3,5,10-12H2/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol?
(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol has a molecular weight of 266.41 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol is sourced from PubChem (CID 11108307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).