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

C31H46N2S8 — CID 20633453

IUPAC5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCCSCCCSCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C31H46N2S8/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,22-23H,5-17,20-21H2,1-4H3
InChIKeyGEXWEFXZKIWKSU-UHFFFAOYSA-N
MW703.26 g/mol
LogP9.67
Rot. Bonds16

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

5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 20633453) has the molecular formula C31H46N2S8 and a molecular weight of 703.26 g/mol. Its IUPAC name is 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID20633453
Molecular FormulaC31H46N2S8
Molecular Weight703.26 g/mol
Exact Mass702.14
IUPAC Name5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)(CCCSCCCSCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C31H46N2S8/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,22-23H,5-17,20-21H2,1-4H3
InChIKeyGEXWEFXZKIWKSU-UHFFFAOYSA-N
XLogP9.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.26
LogP ≤ 59.67
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-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione with MolForge

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Related Compounds

5-[4-[3-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 10233208
5-[5-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 18752578
5-[4-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfinylethylsulfinyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 18752811
5-[4-[2-[3-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3-methylbutyl]sulfanylethylsulfanyl]-2-methylbutan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633433
5-[4-[2-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633438
5-[4-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633443
5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
5-[5-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633448
5-[5-[2-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-3,3-dimethylpentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633450
5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-methylhexyl]sulfanyl-2-methylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22743175
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
5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 60059922

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 20633453) is 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)(CCCSCCCSCCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is GEXWEFXZKIWKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2S8/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,22-23H,5-17,20-21H2,1-4H3.
What are the key properties of 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 703.26 g/mol, XLogP of 9.67, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 20633453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).