[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol

C17H26OS6 — CID 71408244

IUPAC[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
SMILESCCCCCSC1=C(SCCCCC)SC(=C2SC=C(CO)S2)S1
InChIInChI=1S/C17H26OS6/c1-3-5-7-9-19-14-15(20-10-8-6-4-2)24-17(23-14)16-21-12-13(11-18)22-16/h12,18H,3-11H2,1-2H3
InChIKeyCHLZLXZHVWPQHR-UHFFFAOYSA-N
MW438.80 g/mol
LogP7.88
Rot. Bonds11

About [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol

[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol (PubChem CID 71408244) has the molecular formula C17H26OS6 and a molecular weight of 438.80 g/mol. Its IUPAC name is [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
PubChem CID71408244
Molecular FormulaC17H26OS6
Molecular Weight438.80 g/mol
Exact Mass438.03
IUPAC Name[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol
SMILESCCCCCSC1=C(SCCCCC)SC(=C2SC=C(CO)S2)S1
InChIInChI=1S/C17H26OS6/c1-3-5-7-9-19-14-15(20-10-8-6-4-2)24-17(23-14)16-21-12-13(11-18)22-16/h12,18H,3-11H2,1-2H3
InChIKeyCHLZLXZHVWPQHR-UHFFFAOYSA-N
XLogP7.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol (CID 71408244) is [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol is CCCCCSC1=C(SCCCCC)SC(=C2SC=C(CO)S2)S1.
What is the InChIKey of [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
The InChIKey is CHLZLXZHVWPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS6/c1-3-5-7-9-19-14-15(20-10-8-6-4-2)24-17(23-14)16-21-12-13(11-18)22-16/h12,18H,3-11H2,1-2H3.
What are the key properties of [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol?
[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol has a molecular weight of 438.80 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 71408244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).