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

C28H40N2S7 — CID 22743175

IUPAC5-[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
SMILESCC(C)(CCCCSCCCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C28H40N2S7/c1-27(2,29-23(31)17-21-19(25(29)33)9-15-36-21)11-5-7-13-35-14-8-6-12-28(3,4)30-24(32)18-22-20(26(30)34)10-16-37-22/h17-20H,5-16H2,1-4H3
InChIKeyQVIVOQCXTSIOJF-UHFFFAOYSA-N
MW629.11 g/mol
LogP8.83
Rot. Bonds12

About 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

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 (PubChem CID 22743175) has the molecular formula C28H40N2S7 and a molecular weight of 629.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID22743175
Molecular FormulaC28H40N2S7
Molecular Weight629.11 g/mol
Exact Mass628.12
IUPAC Name5-[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
SMILESCC(C)(CCCCSCCCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C28H40N2S7/c1-27(2,29-23(31)17-21-19(25(29)33)9-15-36-21)11-5-7-13-35-14-8-6-12-28(3,4)30-24(32)18-22-20(26(30)34)10-16-37-22/h17-20H,5-16H2,1-4H3
InChIKeyQVIVOQCXTSIOJF-UHFFFAOYSA-N
XLogP8.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCCCSCCCCC(C)(C)N1C(=S)C=C2SCCC2C1=S)N1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 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?
The InChIKey is QVIVOQCXTSIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2S7/c1-27(2,29-23(31)17-21-19(25(29)33)9-15-36-21)11-5-7-13-35-14-8-6-12-28(3,4)30-24(32)18-22-20(26(30)34)10-16-37-22/h17-20H,5-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 629.11 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22743175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).