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

C31H46N2O2S8 — CID 142211979

IUPAC6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESCC(C)(CCN1C(=S)C=C2SCCCC2C1=S)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C31H46N2O2S8/c1-30(2,8-12-32-26(36)20-24-22(28(32)38)6-5-14-40-24)10-16-42(34)18-19-43(35)17-11-31(3,4)9-13-33-27(37)21-25-23(29(33)39)7-15-41-25/h20-23H,5-19H2,1-4H3
InChIKeyGMSFOTIOZBYTCA-UHFFFAOYSA-N
MW735.26 g/mol
LogP7.70
Rot. Bonds15

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

6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (PubChem CID 142211979) has the molecular formula C31H46N2O2S8 and a molecular weight of 735.26 g/mol. Its IUPAC name is 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.

Molecular Properties

Compound Name6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
PubChem CID142211979
Molecular FormulaC31H46N2O2S8
Molecular Weight735.26 g/mol
Exact Mass734.13
IUPAC Name6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESCC(C)(CCN1C(=S)C=C2SCCCC2C1=S)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C31H46N2O2S8/c1-30(2,8-12-32-26(36)20-24-22(28(32)38)6-5-14-40-24)10-16-42(34)18-19-43(35)17-11-31(3,4)9-13-33-27(37)21-25-23(29(33)39)7-15-41-25/h20-23H,5-19H2,1-4H3
InChIKeyGMSFOTIOZBYTCA-UHFFFAOYSA-N
XLogP7.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.26
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-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-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The IUPAC name of 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (CID 142211979) is 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.
What is the SMILES notation for 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The canonical SMILES for 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is CC(C)(CCN1C(=S)C=C2SCCCC2C1=S)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The InChIKey is GMSFOTIOZBYTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2S8/c1-30(2,8-12-32-26(36)20-24-22(28(32)38)6-5-14-40-24)10-16-42(34)18-19-43(35)17-11-31(3,4)9-13-33-27(37)21-25-23(29(33)39)7-15-41-25/h20-23H,5-19H2,1-4H3.
What are the key properties of 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione has a molecular weight of 735.26 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is sourced from PubChem (CID 142211979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).