2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol

C10H16O2S2 — CID 123951662

IUPAC2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol
SMILESOCCSC1=C(SCCO)CCC=C1
InChIInChI=1S/C10H16O2S2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1,3,11-12H,2,4-8H2
InChIKeyXBXJVYBPZQRYGH-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol

2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol (PubChem CID 123951662) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol
PubChem CID123951662
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Name2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol
SMILESOCCSC1=C(SCCO)CCC=C1
InChIInChI=1S/C10H16O2S2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1,3,11-12H,2,4-8H2
InChIKeyXBXJVYBPZQRYGH-UHFFFAOYSA-N
XLogP2.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
CID 134886835
2-[2-Ethyl-1-(2-hydroxyethyl)thiophen-1-yl]ethanol
CID 70502216
2-(1-Hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
CID 87903780
2-[2-(2-Hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol
CID 123822777
1,2-Bis(2-methoxyethylsulfanyl)cyclohexa-1,3-diene
CID 124025078
1-(2-hydroxyethylsulfanyl)-3-[4-[(2S)-2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol
CID 138654956
2-(6-Methylcyclohexa-1,3-dien-1-yl)sulfanylethanol
CID 142084785
2-[(E)-3-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethylsulfanyl)prop-2-enyl]sulfanylethanol
CID 143086471
2-[1-(2-Methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
CID 148667532
2-[(4R)-4-iodocyclohexa-1,5-dien-1-yl]sulfanylethanol
CID 156125665
(2S)-1-(2-hydroxyethylsulfanyl)-3-[4-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylcyclohexa-2,4-dien-1-yl]sulfanylpropan-2-ol
CID 156300542
3-[Dimethyl-(4-methylcyclohexa-2,4-dien-1-yl)-lambda4-sulfanyl]propan-1-ol
CID 156433426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol (CID 123951662) is 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol is OCCSC1=C(SCCO)CCC=C1.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol?
The InChIKey is XBXJVYBPZQRYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1,3,11-12H,2,4-8H2.
What are the key properties of 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol?
2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol has a molecular weight of 232.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol is sourced from PubChem (CID 123951662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).