(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol

C12H16O2S — CID 10977115

IUPAC(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol
SMILESOC/C=C/C[C@H](O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-5,7-8,11,13-14H,6,9-10H2/b5-4+/t11-/m0/s1
InChIKeyKSNDDHCAWZRMMF-ZWNMCFTASA-N
MW224.33 g/mol
LogP2.08
Rot. Bonds6

About (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol

(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol (PubChem CID 10977115) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol
PubChem CID10977115
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol
SMILESOC/C=C/C[C@H](O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-5,7-8,11,13-14H,6,9-10H2/b5-4+/t11-/m0/s1
InChIKeyKSNDDHCAWZRMMF-ZWNMCFTASA-N
XLogP2.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol?
The IUPAC name of (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol (CID 10977115) is (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol.
What is the SMILES notation for (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol?
The canonical SMILES for (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol is OC/C=C/C[C@H](O)CSc1ccccc1.
What is the InChIKey of (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol?
The InChIKey is KSNDDHCAWZRMMF-ZWNMCFTASA-N. The full InChI is InChI=1S/C12H16O2S/c13-9-5-4-6-11(14)10-15-12-7-2-1-3-8-12/h1-5,7-8,11,13-14H,6,9-10H2/b5-4+/t11-/m0/s1.
What are the key properties of (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol?
(E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol has a molecular weight of 224.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-6-phenylsulfanylhex-2-ene-1,5-diol is sourced from PubChem (CID 10977115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).