2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol

C13H20O2S2 — CID 143086471

IUPAC2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol
SMILESOCCSC(/C=C/C1=CCCC=C1)SCCO
InChIInChI=1S/C13H20O2S2/c14-8-10-16-13(17-11-9-15)7-6-12-4-2-1-3-5-12/h2,4-7,13-15H,1,3,8-11H2/b7-6+
InChIKeyDUGREFYEXQRMTD-VOTSOKGWSA-N
MW272.44 g/mol
LogP2.60
Rot. Bonds8

About 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol

2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol (PubChem CID 143086471) has the molecular formula C13H20O2S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol
PubChem CID143086471
Molecular FormulaC13H20O2S2
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol
SMILESOCCSC(/C=C/C1=CCCC=C1)SCCO
InChIInChI=1S/C13H20O2S2/c14-8-10-16-13(17-11-9-15)7-6-12-4-2-1-3-5-12/h2,4-7,13-15H,1,3,8-11H2/b7-6+
InChIKeyDUGREFYEXQRMTD-VOTSOKGWSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol with MolForge

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Related Compounds

2-(1-Hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
CID 87903780
2-(Cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol
CID 88922367
2-[2-(2-Hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol
CID 123822777
2-[2-(2-Hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol
CID 123951662
2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
CID 143477948
2-[1-(2-Methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
CID 148667532
3-[Dimethyl-(4-methylcyclohexa-2,4-dien-1-yl)-lambda4-sulfanyl]propan-1-ol
CID 156433426
2,3-Bis(cyclohexa-2,4-dien-1-ylsulfanyl)propan-1-ol
CID 163623475
2-[Cyclohexa-2,4-dien-1-yl-(2-hydroxyethyl)-methyl-lambda4-sulfanyl]ethanol
CID 164145645

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol?
The IUPAC name of 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol (CID 143086471) is 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol.
What is the SMILES notation for 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol?
The canonical SMILES for 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol is OCCSC(/C=C/C1=CCCC=C1)SCCO.
What is the InChIKey of 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol?
The InChIKey is DUGREFYEXQRMTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O2S2/c14-8-10-16-13(17-11-9-15)7-6-12-4-2-1-3-5-12/h2,4-7,13-15H,1,3,8-11H2/b7-6+.
What are the key properties of 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol?
2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol has a molecular weight of 272.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol is sourced from PubChem (CID 143086471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).