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

C15H22O2S — CID 143086780

IUPACethane;4-[(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.CC
InChIInChI=1S/C13H16O2S.C2H6/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13;1-2/h3-6,8,14-15H,1,7,9H2,2H3;1-2H3/b10-4+,11-5+;
InChIKeySBMKRVZNTDDXIE-DVHWKNMOSA-N
MW266.41 g/mol
LogP5.40
Rot. Bonds4

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

ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol (PubChem CID 143086780) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Nameethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
PubChem CID143086780
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nameethane;4-[(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.CC
InChIInChI=1S/C13H16O2S.C2H6/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13;1-2/h3-6,8,14-15H,1,7,9H2,2H3;1-2H3/b10-4+,11-5+;
InChIKeySBMKRVZNTDDXIE-DVHWKNMOSA-N
XLogP5.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.40
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 ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The IUPAC name of ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol (CID 143086780) is ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
The InChIKey is SBMKRVZNTDDXIE-DVHWKNMOSA-N. The full InChI is InChI=1S/C13H16O2S.C2H6/c1-3-11(14)5-4-10(2)16-13-8-6-12(15)7-9-13;1-2/h3-6,8,14-15H,1,7,9H2,2H3;1-2H3/b10-4+,11-5+;.
What are the key properties of ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol?
ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol has a molecular weight of 266.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 143086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).