6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione

C27H38N2O2S8 — CID 143048171

IUPAC6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCCC2C1=S
InChIInChI=1S/C27H38N2O2S8/c1-26(2,28-22(32)16-20-18(24(28)34)6-5-10-36-20)8-12-38(30)14-15-39(31)13-9-27(3,4)29-23(33)17-21-19(25(29)35)7-11-37-21/h16-19H,5-15H2,1-4H3
InChIKeyQJRZDFAYUIVIEA-UHFFFAOYSA-N
MW679.15 g/mol
LogP6.43
Rot. Bonds11

About 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione

6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (PubChem CID 143048171) has the molecular formula C27H38N2O2S8 and a molecular weight of 679.15 g/mol. Its IUPAC name is 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.

Molecular Properties

Compound Name6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
PubChem CID143048171
Molecular FormulaC27H38N2O2S8
Molecular Weight679.15 g/mol
Exact Mass678.07
IUPAC Name6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCCC2C1=S
InChIInChI=1S/C27H38N2O2S8/c1-26(2,28-22(32)16-20-18(24(28)34)6-5-10-36-20)8-12-38(30)14-15-39(31)13-9-27(3,4)29-23(33)17-21-19(25(29)35)7-11-37-21/h16-19H,5-15H2,1-4H3
InChIKeyQJRZDFAYUIVIEA-UHFFFAOYSA-N
XLogP6.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.15
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The IUPAC name of 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (CID 143048171) is 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.
What is the SMILES notation for 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The canonical SMILES for 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is CC(C)(CCS(=O)CCS(=O)CCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCCC2C1=S.
What is the InChIKey of 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The InChIKey is QJRZDFAYUIVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S8/c1-26(2,28-22(32)16-20-18(24(28)34)6-5-10-36-20)8-12-38(30)14-15-39(31)13-9-27(3,4)29-23(33)17-21-19(25(29)35)7-11-37-21/h16-19H,5-15H2,1-4H3.
What are the key properties of 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione has a molecular weight of 679.15 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfinylethylsulfinyl]-2-methylbutan-2-yl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is sourced from PubChem (CID 143048171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).