2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol

C26H44O2S6 — CID 11169184

IUPAC2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCCCCCCCC1=C(SCCO)S/C(=C2\SC(CCCCCCCC)=C(SCCO)S2)S1
InChIInChI=1S/C26H44O2S6/c1-3-5-7-9-11-13-15-21-23(29-19-17-27)33-25(31-21)26-32-22(24(34-26)30-20-18-28)16-14-12-10-8-6-4-2/h27-28H,3-20H2,1-2H3/b26-25+
InChIKeyFPMDDYSRRGVEOH-OCEACIFDSA-N
MW581.04 g/mol
LogP10.36
Rot. Bonds20

About 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol

2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 11169184) has the molecular formula C26H44O2S6 and a molecular weight of 581.04 g/mol. Its IUPAC name is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID11169184
Molecular FormulaC26H44O2S6
Molecular Weight581.04 g/mol
Exact Mass580.17
IUPAC Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCCCCCCCC1=C(SCCO)S/C(=C2\SC(CCCCCCCC)=C(SCCO)S2)S1
InChIInChI=1S/C26H44O2S6/c1-3-5-7-9-11-13-15-21-23(29-19-17-27)33-25(31-21)26-32-22(24(34-26)30-20-18-28)16-14-12-10-8-6-4-2/h27-28H,3-20H2,1-2H3/b26-25+
InChIKeyFPMDDYSRRGVEOH-OCEACIFDSA-N
XLogP10.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol with MolForge

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Related Compounds

2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 58220483
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
CID 102046326
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 11169184) is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol is CCCCCCCCC1=C(SCCO)S/C(=C2\SC(CCCCCCCC)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is FPMDDYSRRGVEOH-OCEACIFDSA-N. The full InChI is InChI=1S/C26H44O2S6/c1-3-5-7-9-11-13-15-21-23(29-19-17-27)33-25(31-21)26-32-22(24(34-26)30-20-18-28)16-14-12-10-8-6-4-2/h27-28H,3-20H2,1-2H3/b26-25+.
What are the key properties of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 581.04 g/mol, XLogP of 10.36, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 11169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).