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

C28H40N2O2S8 — CID 18752811

IUPAC5-[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
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C28H40N2O2S8/c1-27(2,17-29-23(33)15-21-19(25(29)35)5-9-37-21)7-11-39(31)13-14-40(32)12-8-28(3,4)18-30-24(34)16-22-20(26(30)36)6-10-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3
InChIKeyDYZNRBUCVXAZGJ-UHFFFAOYSA-N
MW693.18 g/mol
LogP6.53
Rot. Bonds13

About 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

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 (PubChem CID 18752811) has the molecular formula C28H40N2O2S8 and a molecular weight of 693.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID18752811
Molecular FormulaC28H40N2O2S8
Molecular Weight693.18 g/mol
Exact Mass692.09
IUPAC Name5-[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
SMILESCC(C)(CCS(=O)CCS(=O)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C28H40N2O2S8/c1-27(2,17-29-23(33)15-21-19(25(29)35)5-9-37-21)7-11-39(31)13-14-40(32)12-8-28(3,4)18-30-24(34)16-22-20(26(30)36)6-10-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3
InChIKeyDYZNRBUCVXAZGJ-UHFFFAOYSA-N
XLogP6.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.18
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCS(=O)CCS(=O)CCC(C)(C)CN1C(=S)C=C2SCCC2C1=S)CN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 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?
The InChIKey is DYZNRBUCVXAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S8/c1-27(2,17-29-23(33)15-21-19(25(29)35)5-9-37-21)7-11-39(31)13-14-40(32)12-8-28(3,4)18-30-24(34)16-22-20(26(30)36)6-10-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 693.18 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18752811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).