1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione

C30H41N2O2S6+ — CID 142212044

IUPAC1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)C[NH+]1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H40N2O2S6/c1-29(2,17-31-25(35)15-23-21(27(31)37)9-13-39-23)11-7-19(33)5-6-20(34)8-12-30(3,4)18-32-26(36)16-24-22(28(32)38)10-14-40-24/h15-16,21-22H,5-14,17-18H2,1-4H3/p+1
InChIKeyORKMPPIYTWYYBQ-UHFFFAOYSA-O
MW654.07 g/mol
LogP6.32
Rot. Bonds13

About 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione

1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione (PubChem CID 142212044) has the molecular formula C30H41N2O2S6+ and a molecular weight of 654.07 g/mol. Its IUPAC name is 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione.

Molecular Properties

Compound Name1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione
PubChem CID142212044
Molecular FormulaC30H41N2O2S6+
Molecular Weight654.07 g/mol
Exact Mass653.15
IUPAC Name1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)C[NH+]1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H40N2O2S6/c1-29(2,17-31-25(35)15-23-21(27(31)37)9-13-39-23)11-7-19(33)5-6-20(34)8-12-30(3,4)18-32-26(36)16-24-22(28(32)38)10-14-40-24/h15-16,21-22H,5-14,17-18H2,1-4H3/p+1
InChIKeyORKMPPIYTWYYBQ-UHFFFAOYSA-O
XLogP6.32
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione?
The IUPAC name of 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione (CID 142212044) is 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione.
What is the SMILES notation for 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione?
The canonical SMILES for 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione is CC(C)(CCC(=O)CCC(=O)CCC(C)(C)C[NH+]1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione?
The InChIKey is ORKMPPIYTWYYBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N2O2S6/c1-29(2,17-31-25(35)15-23-21(27(31)37)9-13-39-23)11-7-19(33)5-6-20(34)8-12-30(3,4)18-32-26(36)16-24-22(28(32)38)10-14-40-24/h15-16,21-22H,5-14,17-18H2,1-4H3/p+1.
What are the key properties of 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione?
1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione has a molecular weight of 654.07 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-ium-5-yl]-12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyldodecane-5,8-dione is sourced from PubChem (CID 142212044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).