(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium

C26H49OS+ — CID 59999978

IUPAC(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)C(C)(C)C(O)C1C=CC=CC1
InChIInChI=1S/C26H49OS/c1-5-7-9-11-13-18-22-28(23-19-14-12-10-8-6-2)26(3,4)25(27)24-20-16-15-17-21-24/h15-17,20,24-25,27H,5-14,18-19,21-23H2,1-4H3/q+1
InChIKeyLVLJTOAFWVLRJG-UHFFFAOYSA-N
MW409.74 g/mol
LogP7.60
Rot. Bonds17

About (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium

(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium (PubChem CID 59999978) has the molecular formula C26H49OS+ and a molecular weight of 409.74 g/mol. Its IUPAC name is (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium.

Molecular Properties

Compound Name(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
PubChem CID59999978
Molecular FormulaC26H49OS+
Molecular Weight409.74 g/mol
Exact Mass409.35
IUPAC Name(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)C(C)(C)C(O)C1C=CC=CC1
InChIInChI=1S/C26H49OS/c1-5-7-9-11-13-18-22-28(23-19-14-12-10-8-6-2)26(3,4)25(27)24-20-16-15-17-21-24/h15-17,20,24-25,27H,5-14,18-19,21-23H2,1-4H3/q+1
InChIKeyLVLJTOAFWVLRJG-UHFFFAOYSA-N
XLogP7.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
CID 58205764
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163590
1-(5,6-Dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163659
2-[4-[(3Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]hexa-3,5-dien-2-yl]sulfanylcyclohexa-1,5-dien-1-yl]ethanol
CID 89012775
2-Butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
CID 118052442
6-Methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 123221666
2-Tert-butyl-4,6-bis(2-ethylhexylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
CID 140361197
3,3-Dimethyl-2,4,4a,5-tetrahydrothiochromen-4-ol
CID 141210750
Tert-butyl(trimethyl)-lambda4-sulfane;1-cyclopent-3-en-1-ylbut-3-en-1-ol
CID 142363886
1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
CID 143267601

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium?
The IUPAC name of (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium (CID 59999978) is (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium.
What is the SMILES notation for (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium?
The canonical SMILES for (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium is CCCCCCCC[S+](CCCCCCCC)C(C)(C)C(O)C1C=CC=CC1.
What is the InChIKey of (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium?
The InChIKey is LVLJTOAFWVLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49OS/c1-5-7-9-11-13-18-22-28(23-19-14-12-10-8-6-2)26(3,4)25(27)24-20-16-15-17-21-24/h15-17,20,24-25,27H,5-14,18-19,21-23H2,1-4H3/q+1.
What are the key properties of (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium?
(1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium has a molecular weight of 409.74 g/mol, XLogP of 7.60, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium is sourced from PubChem (CID 59999978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).