2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol

C9H14OS2 — CID 88922367

IUPAC2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol
SMILESOCCSSCC1=CCCC=C1
InChIInChI=1S/C9H14OS2/c10-6-7-11-12-8-9-4-2-1-3-5-9/h2,4-5,10H,1,3,6-8H2
InChIKeyCTGSNPCKZDAZJK-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.64
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol

2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol (PubChem CID 88922367) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol
PubChem CID88922367
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol
SMILESOCCSSCC1=CCCC=C1
InChIInChI=1S/C9H14OS2/c10-6-7-11-12-8-9-4-2-1-3-5-9/h2,4-5,10H,1,3,6-8H2
InChIKeyCTGSNPCKZDAZJK-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol (CID 88922367) is 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol is OCCSSCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol?
The InChIKey is CTGSNPCKZDAZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c10-6-7-11-12-8-9-4-2-1-3-5-9/h2,4-5,10H,1,3,6-8H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol?
2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol has a molecular weight of 202.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethyldisulfanyl)ethanol is sourced from PubChem (CID 88922367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).