2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol

C23H44OS2 — CID 162744514

IUPAC2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol
SMILESCCS(C)(CCCCCCCCCCCCSCCO)C1=CCCC=C1
InChIInChI=1S/C23H44OS2/c1-3-26(2,23-17-13-12-14-18-23)22-16-11-9-7-5-4-6-8-10-15-20-25-21-19-24/h13,17-18,24H,3-12,14-16,19-22H2,1-2H3
InChIKeyARZJAGLWEUBMFY-UHFFFAOYSA-N
MW400.74 g/mol
LogP7.30
Rot. Bonds17

About 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol

2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol (PubChem CID 162744514) has the molecular formula C23H44OS2 and a molecular weight of 400.74 g/mol. Its IUPAC name is 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol
PubChem CID162744514
Molecular FormulaC23H44OS2
Molecular Weight400.74 g/mol
Exact Mass400.28
IUPAC Name2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol
SMILESCCS(C)(CCCCCCCCCCCCSCCO)C1=CCCC=C1
InChIInChI=1S/C23H44OS2/c1-3-26(2,23-17-13-12-14-18-23)22-16-11-9-7-5-4-6-8-10-15-20-25-21-19-24/h13,17-18,24H,3-12,14-16,19-22H2,1-2H3
InChIKeyARZJAGLWEUBMFY-UHFFFAOYSA-N
XLogP7.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol with MolForge

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Related Compounds

2-[(Z)-octadec-9-enyl]sulfanylethanol
CID 51032741
2-Octadec-9-enylsulfanylethanol
CID 75601405
2-[(Z)-1-sulfanylheptadec-8-enyl]sulfanylethanol
CID 88428738
1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylethanol
CID 138614062
(1E,3E,5E,7E,9E)-2-ethylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214088
(1Z,3E,5E,7E,9E,11E)-2-methylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
CID 141214089
(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214090
(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
CID 141214092
(1E,3E,5E,7E,9E,11E)-2-ethylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
CID 141214093
(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
CID 141214094
(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene
CID 162744274
Cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-lambda4-sulfane
CID 162744443

Frequently Asked Questions

What is the IUPAC name of 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol?
The IUPAC name of 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol (CID 162744514) is 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol.
What is the SMILES notation for 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol?
The canonical SMILES for 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol is CCS(C)(CCCCCCCCCCCCSCCO)C1=CCCC=C1.
What is the InChIKey of 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol?
The InChIKey is ARZJAGLWEUBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44OS2/c1-3-26(2,23-17-13-12-14-18-23)22-16-11-9-7-5-4-6-8-10-15-20-25-21-19-24/h13,17-18,24H,3-12,14-16,19-22H2,1-2H3.
What are the key properties of 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol?
2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol has a molecular weight of 400.74 g/mol, XLogP of 7.30, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(cyclohexa-1,5-dien-1-yl-ethyl-methyl-λ4-sulfanyl)dodecylsulfanyl]ethanol is sourced from PubChem (CID 162744514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).