5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C26H38N2S8 — CID 142135484

About 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 142135484) has the molecular formula C26H38N2S8 and a molecular weight of 635.14 g/mol. Its IUPAC name is 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

• Compound Name: 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• PubChem CID: 142135484
• Molecular Formula: C26H38N2S8
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.08
• IUPAC Name: 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• SMILES: CC(C)(CCSCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=CC(CCS)C1=S
• InChI: InChI=1S/C26H38N2S8/c1-25(2,27-21(30)6-5-18(7-11-29)23(27)32)9-13-34-15-16-35-14-10-26(3,4)28-22(31)17-20-19(24(28)33)8-12-36-20/h5-6,17-19,29H,7-16H2,1-4H3
• InChIKey: BZTSQTVNIVQVHJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 6.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The IUPAC name of 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 142135484) is 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

What is the SMILES notation for 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The canonical SMILES for 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCSCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=CC(CCS)C1=S.

What is the InChIKey of 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The InChIKey is BZTSQTVNIVQVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2S8/c1-25(2,27-21(30)6-5-18(7-11-29)23(27)32)9-13-34-15-16-35-14-10-26(3,4)28-22(31)17-20-19(24(28)33)8-12-36-20/h5-6,17-19,29H,7-16H2,1-4H3.

What are the key properties of 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 635.14 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methyl-4-[2-[3-methyl-3-[3-(2-sulfanylethyl)-2,6-bis(sulfanylidene)-3H-pyridin-1-yl]butyl]sulfanylethylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 142135484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).