5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

C29H42N2S8 — CID 142135625

IUPAC5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCCC(C)(CCSCCSCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C29H42N2S8/c1-5-29(4,19-31-25(33)17-23-21(27(31)35)7-11-39-23)9-13-37-15-14-36-12-8-28(2,3)18-30-24(32)16-22-20(26(30)34)6-10-38-22/h16-17,20-21H,5-15,18-19H2,1-4H3
InChIKeyXOBOMKOBFAUIHV-UHFFFAOYSA-N
MW675.20 g/mol
LogP8.89
Rot. Bonds14

About 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione

5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 142135625) has the molecular formula C29H42N2S8 and a molecular weight of 675.20 g/mol. Its IUPAC name is 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID142135625
Molecular FormulaC29H42N2S8
Molecular Weight675.20 g/mol
Exact Mass674.11
IUPAC Name5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCCC(C)(CCSCCSCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C29H42N2S8/c1-5-29(4,19-31-25(33)17-23-21(27(31)35)7-11-39-23)9-13-37-15-14-36-12-8-28(2,3)18-30-24(32)16-22-20(26(30)34)6-10-38-22/h16-17,20-21H,5-15,18-19H2,1-4H3
InChIKeyXOBOMKOBFAUIHV-UHFFFAOYSA-N
XLogP8.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.20
LogP ≤ 58.89
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-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-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-[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
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-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 142135625) is 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CCC(C)(CCSCCSCCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is XOBOMKOBFAUIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2S8/c1-5-29(4,19-31-25(33)17-23-21(27(31)35)7-11-39-23)9-13-37-15-14-36-12-8-28(2,3)18-30-24(32)16-22-20(26(30)34)6-10-38-22/h16-17,20-21H,5-15,18-19H2,1-4H3.
What are the key properties of 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 675.20 g/mol, XLogP of 8.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-[[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]methyl]-3-methylpentyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 142135625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).