5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C27H40N2S8 — CID 163856045

About 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 163856045) has the molecular formula C27H40N2S8 and a molecular weight of 649.17 g/mol. Its IUPAC name is 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

• Compound Name: 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• PubChem CID: 163856045
• Molecular Formula: C27H40N2S8
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.10
• IUPAC Name: 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
• SMILES: CC(C)(CCSCCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1S)N1C(=S)C=C2SCCC2C1=S
• InChI: InChI=1S/C27H40N2S8/c1-26(2,28-22(30)16-20-18(24(28)32)6-12-36-20)8-14-34-10-5-11-35-15-9-27(3,4)29-23(31)17-21-19(25(29)33)7-13-37-21/h16-19,24,32H,5-15H2,1-4H3
• InChIKey: OYJVLUZGGAIWOB-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 6.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	8.32
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-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The IUPAC name of 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 163856045) is 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]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-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?

The canonical SMILES for 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCSCCCSCCC(C)(C)N1C(=S)C=C2SCCC2C1S)N1C(=S)C=C2SCCC2C1=S.

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

The InChIKey is OYJVLUZGGAIWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2S8/c1-26(2,28-22(30)16-20-18(24(28)32)6-12-36-20)8-14-34-10-5-11-35-15-9-27(3,4)29-23(31)17-21-19(25(29)33)7-13-37-21/h16-19,24,32H,5-15H2,1-4H3.

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

5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 649.17 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methyl-4-[3-[3-methyl-3-(4-sulfanyl-6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 163856045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).