5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C30H40N2S8 — CID 23431392

IUPAC5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H40N2S8/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
InChIKeyKHHFEWWFYYHEFF-UHFFFAOYSA-N
MW685.20 g/mol
LogP9.33
Rot. Bonds13

About 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 23431392) has the molecular formula C30H40N2S8 and a molecular weight of 685.20 g/mol. Its IUPAC name is 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID23431392
Molecular FormulaC30H40N2S8
Molecular Weight685.20 g/mol
Exact Mass684.10
IUPAC Name5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H40N2S8/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
InChIKeyKHHFEWWFYYHEFF-UHFFFAOYSA-N
XLogP9.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.20
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-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-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 23431392) is 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCC(=S)CCC(=S)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is KHHFEWWFYYHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2S8/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.
What are the key properties of 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 685.20 g/mol, XLogP of 9.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,2,11,11-tetramethyl-5,8-bis(sulfanylidene)dodecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 23431392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).