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

C14H16O4S8 — CID 23635437

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

[2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (PubChem CID 23635437) has the molecular formula C14H16O4S8 and a molecular weight of 504.81 g/mol. Its IUPAC name is [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.

Molecular Properties

• Compound Name: [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
• PubChem CID: 23635437
• Molecular Formula: C14H16O4S8
• Molecular Weight: 504.81 g/mol
• Exact Mass: 503.88
• IUPAC Name: [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
• SMILES: OCC1SC2=C(SC(=C3SC4=C(S3)S[C@H](CO)[C@H](CO)S4)S2)SC1CO
• InChI: InChI=1S/C14H16O4S8/c15-1-5-6(2-16)20-10-9(19-5)23-13(24-10)14-25-11-12(26-14)22-8(4-18)7(3-17)21-11/h5-8,15-18H,1-4H2/t5-,6+,7?,8?
• InChIKey: CLVBNHKRIMLMJU-XEDAXZNXSA-N
• XLogP: 3.73
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The IUPAC name of [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (CID 23635437) is [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.

What is the SMILES notation for [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The canonical SMILES for [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is OCC1SC2=C(SC(=C3SC4=C(S3)S[C@H](CO)[C@H](CO)S4)S2)SC1CO.

What is the InChIKey of [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The InChIKey is CLVBNHKRIMLMJU-XEDAXZNXSA-N. The full InChI is InChI=1S/C14H16O4S8/c15-1-5-6(2-16)20-10-9(19-5)23-13(24-10)14-25-11-12(26-14)22-8(4-18)7(3-17)21-11/h5-8,15-18H,1-4H2/t5-,6+,7?,8?.

What are the key properties of [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

[2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol has a molecular weight of 504.81 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is sourced from PubChem (CID 23635437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).