(2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol

C14H18O2S8 — CID 102433271

About (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol

(2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol (PubChem CID 102433271) has the molecular formula C14H18O2S8 and a molecular weight of 474.83 g/mol. Its IUPAC name is (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
• PubChem CID: 102433271
• Molecular Formula: C14H18O2S8
• Molecular Weight: 474.83 g/mol
• Exact Mass: 473.91
• IUPAC Name: (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
• SMILES: C[C@H](O)CSC1=C(SC[C@H](C)O)SC(=C2SC3=C(SCCS3)S2)S1
• InChI: InChI=1S/C14H18O2S8/c1-7(15)5-19-11-12(20-6-8(2)16)24-14(23-11)13-21-9-10(22-13)18-4-3-17-9/h7-8,15-16H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: OCMPCESSMJHHGJ-YUMQZZPRSA-N
• XLogP: 6.03
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.83
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?

The IUPAC name of (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol (CID 102433271) is (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol.

What is the SMILES notation for (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?

The canonical SMILES for (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol is C[C@H](O)CSC1=C(SC[C@H](C)O)SC(=C2SC3=C(SCCS3)S2)S1.

What is the InChIKey of (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?

The InChIKey is OCMPCESSMJHHGJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H18O2S8/c1-7(15)5-19-11-12(20-6-8(2)16)24-14(23-11)13-21-9-10(22-13)18-4-3-17-9/h7-8,15-16H,3-6H2,1-2H3/t7-,8-/m0/s1.

What are the key properties of (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?

(2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol has a molecular weight of 474.83 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 102433271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).