(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol

C18H18O3S — CID 138692874

IUPAC(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol
SMILESO[C@@H]1C=C(c2cccc(Sc3ccccc3)c2)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C18H18O3S/c19-13-10-16(18(21)17(20)11-13)12-5-4-8-15(9-12)22-14-6-2-1-3-7-14/h1-10,13,17-21H,11H2/t13-,17+,18+/m1/s1
InChIKeyLSISQEIZPHAQPD-BVGQSLNGSA-N
MW314.41 g/mol
LogP2.71
Rot. Bonds3

About (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol

(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol (PubChem CID 138692874) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol
PubChem CID138692874
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol
SMILESO[C@@H]1C=C(c2cccc(Sc3ccccc3)c2)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C18H18O3S/c19-13-10-16(18(21)17(20)11-13)12-5-4-8-15(9-12)22-14-6-2-1-3-7-14/h1-10,13,17-21H,11H2/t13-,17+,18+/m1/s1
InChIKeyLSISQEIZPHAQPD-BVGQSLNGSA-N
XLogP2.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol (CID 138692874) is (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol is O[C@@H]1C=C(c2cccc(Sc3ccccc3)c2)[C@H](O)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol?
The InChIKey is LSISQEIZPHAQPD-BVGQSLNGSA-N. The full InChI is InChI=1S/C18H18O3S/c19-13-10-16(18(21)17(20)11-13)12-5-4-8-15(9-12)22-14-6-2-1-3-7-14/h1-10,13,17-21H,11H2/t13-,17+,18+/m1/s1.
What are the key properties of (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol?
(1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol has a molecular weight of 314.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-6-(3-phenylsulfanylphenyl)cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 138692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).