2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol

C11H18O2S2 — CID 123822777

IUPAC2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol
SMILESCC1=CC(SCCO)=C(SCCO)CC1
InChIInChI=1S/C11H18O2S2/c1-9-2-3-10(14-6-4-12)11(8-9)15-7-5-13/h8,12-13H,2-7H2,1H3
InChIKeyMIVQXFBVPTWDMI-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.39
Rot. Bonds6

About 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol

2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol (PubChem CID 123822777) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol
PubChem CID123822777
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol
SMILESCC1=CC(SCCO)=C(SCCO)CC1
InChIInChI=1S/C11H18O2S2/c1-9-2-3-10(14-6-4-12)11(8-9)15-7-5-13/h8,12-13H,2-7H2,1H3
InChIKeyMIVQXFBVPTWDMI-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
CID 71498384
2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
CID 71498496
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
CID 71498497
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanol
CID 176430968
2-(2-Methyl-5-methylidenecyclopenten-1-yl)sulfanylethanol
CID 58174582
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)ethanol
CID 77995009
2-(4,8,12-Trimethyltrideca-3,7,11-trienylsulfanyl)ethanol
CID 77995087
2-(3,7-Dimethylocta-2,6-dienylsulfanyl)ethanol
CID 77995088
2-(1-Hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
CID 87903780
2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
CID 88890747
1,2-Bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene
CID 123478991
2-[2-(2-Hydroxyethylsulfanyl)cyclohexa-1,3-dien-1-yl]sulfanylethanol
CID 123951662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol (CID 123822777) is 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol is CC1=CC(SCCO)=C(SCCO)CC1.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol?
The InChIKey is MIVQXFBVPTWDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-9-2-3-10(14-6-4-12)11(8-9)15-7-5-13/h8,12-13H,2-7H2,1H3.
What are the key properties of 2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol?
2-[2-(2-hydroxyethylsulfanyl)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol has a molecular weight of 246.40 g/mol, XLogP of 2.39, 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)-4-methylcyclohexa-1,3-dien-1-yl]sulfanylethanol is sourced from PubChem (CID 123822777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).