4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol

C13H16O2S — CID 143086781

IUPAC4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
SMILESC=C/C(O)=C\C=C(/C)SC1=CC=C(O)CC1
InChIInChI=1S/C13H16O2S/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13/h3-6,8,14-15H,1,7,9H2,2H3/b10-4+,11-5+
InChIKeyAQIRZEDYIAZKRW-ZVSIBQGLSA-N
MW236.34 g/mol
LogP4.37
Rot. Bonds4

About 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol

4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol (PubChem CID 143086781) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
PubChem CID143086781
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
SMILESC=C/C(O)=C\C=C(/C)SC1=CC=C(O)CC1
InChIInChI=1S/C13H16O2S/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13/h3-6,8,14-15H,1,7,9H2,2H3/b10-4+,11-5+
InChIKeyAQIRZEDYIAZKRW-ZVSIBQGLSA-N
XLogP4.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol (CID 143086781) is 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol is C=C/C(O)=C\C=C(/C)SC1=CC=C(O)CC1.
What is the InChIKey of 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The InChIKey is AQIRZEDYIAZKRW-ZVSIBQGLSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13/h3-6,8,14-15H,1,7,9H2,2H3/b10-4+,11-5+.
What are the key properties of 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol has a molecular weight of 236.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 143086781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).