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

C40H72O2S6 — CID 101124962

IUPAC[2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C40H72O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-37-38(48-40(47-37)39-45-35(33-41)36(34-42)46-39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-34H2,1-2H3
InChIKeyOIDNXUCQLLZAQG-UHFFFAOYSA-N
MW777.42 g/mol
LogP15.82
Rot. Bonds34

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

[2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 101124962) has the molecular formula C40H72O2S6 and a molecular weight of 777.42 g/mol. Its IUPAC name is [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID101124962
Molecular FormulaC40H72O2S6
Molecular Weight777.42 g/mol
Exact Mass776.39
IUPAC Name[2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C40H72O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-37-38(48-40(47-37)39-45-35(33-41)36(34-42)46-39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-34H2,1-2H3
InChIKeyOIDNXUCQLLZAQG-UHFFFAOYSA-N
XLogP15.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.42
LogP ≤ 515.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 101124962) is [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is CCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1.
What is the InChIKey of [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is OIDNXUCQLLZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-37-38(48-40(47-37)39-45-35(33-41)36(34-42)46-39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-34H2,1-2H3.
What are the key properties of [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 777.42 g/mol, XLogP of 15.82, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 101124962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).