1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol

C13H22OS — CID 86596502

IUPAC1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol
SMILESCCSCCC1(O)CC(C)=CC(C)=C1C
InChIInChI=1S/C13H22OS/c1-5-15-7-6-13(14)9-10(2)8-11(3)12(13)4/h8,14H,5-7,9H2,1-4H3
InChIKeyNQHRZDUAGHQFAJ-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.55
Rot. Bonds4

About 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol

1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol (PubChem CID 86596502) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol
PubChem CID86596502
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol
SMILESCCSCCC1(O)CC(C)=CC(C)=C1C
InChIInChI=1S/C13H22OS/c1-5-15-7-6-13(14)9-10(2)8-11(3)12(13)4/h8,14H,5-7,9H2,1-4H3
InChIKeyNQHRZDUAGHQFAJ-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-t-Octylphenol monosulfide
CID 88674446
3-(2,3-Dihydrothiophen-5-yl)hexan-3-ol
CID 134996483
2-Cyclohexen-1-ol, 1-(1,3-dithian-2-yl)-2-methyl-
CID 10609519
(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol
CID 14153383
2-Tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol
CID 67007701
1,3-Ditert-butyl-5-[(3,5-ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl)methylsulfanylmethyl]cyclohexa-2,4-dien-1-ol
CID 70190561
3-Tert-butyl-1-[(3-tert-butyl-5-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl)methylsulfanylmethyl]-5-ethylcyclohexa-2,4-dien-1-ol
CID 70492323
2-Tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 88609115
2-Methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 139410562
1,5-Dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 139782080
1-Tert-butyl-6-methyl-4-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 139782081
1,2-Ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 139782082

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol (CID 86596502) is 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol is CCSCCC1(O)CC(C)=CC(C)=C1C.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol?
The InChIKey is NQHRZDUAGHQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-5-15-7-6-13(14)9-10(2)8-11(3)12(13)4/h8,14H,5-7,9H2,1-4H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol?
1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol has a molecular weight of 226.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-2,3,5-trimethylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 86596502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).