5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C33H50N2O2S6 — CID 21303506

IUPAC5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C33H50N2O2S6/c1-32(2,22-34-28(38)20-26-24(30(34)40)10-18-42-26)12-5-7-14-36-16-9-17-37-15-8-6-13-33(3,4)23-35-29(39)21-27-25(31(35)41)11-19-43-27/h20-21,24-25H,5-19,22-23H2,1-4H3
InChIKeyUGWJHGRSWQUZFB-UHFFFAOYSA-N
MW699.18 g/mol
LogP9.02
Rot. Bonds18

About 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 21303506) has the molecular formula C33H50N2O2S6 and a molecular weight of 699.18 g/mol. Its IUPAC name is 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID21303506
Molecular FormulaC33H50N2O2S6
Molecular Weight699.18 g/mol
Exact Mass698.22
IUPAC Name5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C33H50N2O2S6/c1-32(2,22-34-28(38)20-26-24(30(34)40)10-18-42-26)12-5-7-14-36-16-9-17-37-15-8-6-13-33(3,4)23-35-29(39)21-27-25(31(35)41)11-19-43-27/h20-21,24-25H,5-19,22-23H2,1-4H3
InChIKeyUGWJHGRSWQUZFB-UHFFFAOYSA-N
XLogP9.02
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.18
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 21303506) is 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCCCOCCCOCCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is UGWJHGRSWQUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O2S6/c1-32(2,22-34-28(38)20-26-24(30(34)40)10-18-42-26)12-5-7-14-36-16-9-17-37-15-8-6-13-33(3,4)23-35-29(39)21-27-25(31(35)41)11-19-43-27/h20-21,24-25H,5-19,22-23H2,1-4H3.
What are the key properties of 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 699.18 g/mol, XLogP of 9.02, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 21303506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).