[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

C22H16O2S4 — CID 101057992

IUPAC[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=c2c3ccccc3c(=C3SC=CS3)c3ccccc23)S1
InChIInChI=1S/C22H16O2S4/c23-11-17-18(12-24)28-22(27-17)20-15-7-3-1-5-13(15)19(21-25-9-10-26-21)14-6-2-4-8-16(14)20/h1-10,23-24H,11-12H2
InChIKeyANGNTFRFIYSLHP-UHFFFAOYSA-N
MW440.64 g/mol
LogP4.75
Rot. Bonds2

About [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 101057992) has the molecular formula C22H16O2S4 and a molecular weight of 440.64 g/mol. Its IUPAC name is [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID101057992
Molecular FormulaC22H16O2S4
Molecular Weight440.64 g/mol
Exact Mass440.00
IUPAC Name[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=C(CO)SC(=c2c3ccccc3c(=C3SC=CS3)c3ccccc23)S1
InChIInChI=1S/C22H16O2S4/c23-11-17-18(12-24)28-22(27-17)20-15-7-3-1-5-13(15)19(21-25-9-10-26-21)14-6-2-4-8-16(14)20/h1-10,23-24H,11-12H2
InChIKeyANGNTFRFIYSLHP-UHFFFAOYSA-N
XLogP4.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 101057992) is [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is OCC1=C(CO)SC(=c2c3ccccc3c(=C3SC=CS3)c3ccccc23)S1.
What is the InChIKey of [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is ANGNTFRFIYSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S4/c23-11-17-18(12-24)28-22(27-17)20-15-7-3-1-5-13(15)19(21-25-9-10-26-21)14-6-2-4-8-16(14)20/h1-10,23-24H,11-12H2.
What are the key properties of [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 440.64 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 101057992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).