2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol

C13H22OS2 — CID 123644583

IUPAC2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol
SMILESCC(C)(C)SSCC1C=CC=CC1CCO
InChIInChI=1S/C13H22OS2/c1-13(2,3)16-15-10-12-7-5-4-6-11(12)8-9-14/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyHWJYMWYYRDBMHW-UHFFFAOYSA-N
MW258.45 g/mol
LogP3.91
Rot. Bonds5

About 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol

2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol (PubChem CID 123644583) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol
PubChem CID123644583
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol
SMILESCC(C)(C)SSCC1C=CC=CC1CCO
InChIInChI=1S/C13H22OS2/c1-13(2,3)16-15-10-12-7-5-4-6-11(12)8-9-14/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyHWJYMWYYRDBMHW-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol with MolForge

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Related Compounds

(4s,8r)-p-Mentha-1,5-dien-9-ol
CID 101540562
Phellandrenol
CID 76373091
(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol
CID 24905799
[(1R,2S,6R)-2-methyl-6-sulfanylcyclohex-3-en-1-yl]methanol
CID 134979838
(2S)-2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 101540565
2-Cyclohexa-2,4-dien-1-ylpropan-1-ol
CID 14494056
2-(6-Methylcyclohexa-2,4-dien-1-yl)ethanol
CID 17810667
(5Z,7Z)-3-propan-2-yldeca-5,7,9-trien-1-ol
CID 87074346
2-[2-(Sulfanylmethyl)cyclohex-3-en-1-yl]ethanol
CID 123732381
3-Cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane
CID 142183669
(Z,4Z)-4-ethylidene-3-methyl-7-methylsulfanylhept-5-en-1-ol
CID 143506484
(2S)-2-cyclohexa-2,4-dien-1-yl-3-methylbutan-1-ol
CID 146213471

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol?
The IUPAC name of 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol (CID 123644583) is 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol.
What is the SMILES notation for 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol?
The canonical SMILES for 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol is CC(C)(C)SSCC1C=CC=CC1CCO.
What is the InChIKey of 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol?
The InChIKey is HWJYMWYYRDBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-13(2,3)16-15-10-12-7-5-4-6-11(12)8-9-14/h4-7,11-12,14H,8-10H2,1-3H3.
What are the key properties of 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol?
2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol has a molecular weight of 258.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol is sourced from PubChem (CID 123644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).