[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol

C21H32OS8 — CID 10984527

IUPAC[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C21H32OS8/c1-3-5-7-9-11-23-16-17(24-12-10-8-6-4-2)28-20(27-16)21-29-18-19(30-21)26-15(13-22)14-25-18/h15,22H,3-14H2,1-2H3
InChIKeyRLWSCZITVQPPHQ-UHFFFAOYSA-N
MW557.02 g/mol
LogP9.79
Rot. Bonds13

About [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol

[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol (PubChem CID 10984527) has the molecular formula C21H32OS8 and a molecular weight of 557.02 g/mol. Its IUPAC name is [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
PubChem CID10984527
Molecular FormulaC21H32OS8
Molecular Weight557.02 g/mol
Exact Mass556.02
IUPAC Name[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C21H32OS8/c1-3-5-7-9-11-23-16-17(24-12-10-8-6-4-2)28-20(27-16)21-29-18-19(30-21)26-15(13-22)14-25-18/h15,22H,3-14H2,1-2H3
InChIKeyRLWSCZITVQPPHQ-UHFFFAOYSA-N
XLogP9.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol with MolForge

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Related Compounds

[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101064871
[2-[4,5-Bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101124956
[2-[4,5-Bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 102018158

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The IUPAC name of [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol (CID 10984527) is [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The canonical SMILES for [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol is CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1.
What is the InChIKey of [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The InChIKey is RLWSCZITVQPPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS8/c1-3-5-7-9-11-23-16-17(24-12-10-8-6-4-2)28-20(27-16)21-29-18-19(30-21)26-15(13-22)14-25-18/h15,22H,3-14H2,1-2H3.
What are the key properties of [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol has a molecular weight of 557.02 g/mol, XLogP of 9.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol is sourced from PubChem (CID 10984527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).