5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione

C30H44N2S8 — CID 91512988

IUPAC5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione
SMILESCC(C)(CCSCCSCCC(C)(C)CCn1c(S)c2c(cc1=S)SCC2)CCn1c(S)c2c(cc1=S)SCC2
InChIInChI=1S/C30H44N2S8/c1-29(2,7-11-31-25(33)19-23-21(27(31)35)5-13-39-23)9-15-37-17-18-38-16-10-30(3,4)8-12-32-26(34)20-24-22(28(32)36)6-14-40-24/h19-20,35-36H,5-18H2,1-4H3
InChIKeyBXMHVAVGQJBRIA-UHFFFAOYSA-N
MW689.23 g/mol
LogP10.40
Rot. Bonds15

About 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione

5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione (PubChem CID 91512988) has the molecular formula C30H44N2S8 and a molecular weight of 689.23 g/mol. Its IUPAC name is 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione.

Molecular Properties

Compound Name5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione
PubChem CID91512988
Molecular FormulaC30H44N2S8
Molecular Weight689.23 g/mol
Exact Mass688.13
IUPAC Name5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione
SMILESCC(C)(CCSCCSCCC(C)(C)CCn1c(S)c2c(cc1=S)SCC2)CCn1c(S)c2c(cc1=S)SCC2
InChIInChI=1S/C30H44N2S8/c1-29(2,7-11-31-25(33)19-23-21(27(31)35)5-13-39-23)9-15-37-17-18-38-16-10-30(3,4)8-12-32-26(34)20-24-22(28(32)36)6-14-40-24/h19-20,35-36H,5-18H2,1-4H3
InChIKeyBXMHVAVGQJBRIA-UHFFFAOYSA-N
XLogP10.40
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.23
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione?
The IUPAC name of 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione (CID 91512988) is 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione.
What is the SMILES notation for 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione?
The canonical SMILES for 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione is CC(C)(CCSCCSCCC(C)(C)CCn1c(S)c2c(cc1=S)SCC2)CCn1c(S)c2c(cc1=S)SCC2.
What is the InChIKey of 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione?
The InChIKey is BXMHVAVGQJBRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2S8/c1-29(2,7-11-31-25(33)19-23-21(27(31)35)5-13-39-23)9-15-37-17-18-38-16-10-30(3,4)8-12-32-26(34)20-24-22(28(32)36)6-14-40-24/h19-20,35-36H,5-18H2,1-4H3.
What are the key properties of 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione?
5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione has a molecular weight of 689.23 g/mol, XLogP of 10.40, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[3,3-dimethyl-5-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]sulfanylethylsulfanyl]-3,3-dimethylpentyl]-4-sulfanyl-2,3-dihydrothieno[3,2-c]pyridine-6-thione is sourced from PubChem (CID 91512988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).