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

C32H56O2S6 — CID 101090525

IUPAC[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C32H56O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-35-29-30(36-24-22-20-18-16-14-12-10-8-6-4-2)40-32(39-29)31-37-27(25-33)28(26-34)38-31/h33-34H,3-26H2,1-2H3
InChIKeyRVWIOJFTUPTYBJ-UHFFFAOYSA-N
MW665.20 g/mol
LogP12.70
Rot. Bonds26

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

[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 101090525) has the molecular formula C32H56O2S6 and a molecular weight of 665.20 g/mol. Its IUPAC name is [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID101090525
Molecular FormulaC32H56O2S6
Molecular Weight665.20 g/mol
Exact Mass664.26
IUPAC Name[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C32H56O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-35-29-30(36-24-22-20-18-16-14-12-10-8-6-4-2)40-32(39-29)31-37-27(25-33)28(26-34)38-31/h33-34H,3-26H2,1-2H3
InChIKeyRVWIOJFTUPTYBJ-UHFFFAOYSA-N
XLogP12.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.20
LogP ≤ 512.70
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(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 101090525) is [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1.
What is the InChIKey of [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is RVWIOJFTUPTYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-35-29-30(36-24-22-20-18-16-14-12-10-8-6-4-2)40-32(39-29)31-37-27(25-33)28(26-34)38-31/h33-34H,3-26H2,1-2H3.
What are the key properties of [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 665.20 g/mol, XLogP of 12.70, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 101090525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).