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

C30H44N2O2S8 — CID 18752578

IUPAC5-[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
SMILESCC(N1C(=S)C=C2SCCC2C1=S)C(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H44N2O2S8/c1-20(32-26(36)19-24-22(28(32)38)7-13-40-24)30(4,5)10-15-42(34)17-16-41(33)14-9-29(2,3)8-11-31-25(35)18-23-21(27(31)37)6-12-39-23/h18-22H,6-17H2,1-5H3
InChIKeySNKYAMIKQCXGNA-UHFFFAOYSA-N
MW721.23 g/mol
LogP7.31
Rot. Bonds14

About 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

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 (PubChem CID 18752578) has the molecular formula C30H44N2O2S8 and a molecular weight of 721.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID18752578
Molecular FormulaC30H44N2O2S8
Molecular Weight721.23 g/mol
Exact Mass720.12
IUPAC Name5-[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
SMILESCC(N1C(=S)C=C2SCCC2C1=S)C(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C30H44N2O2S8/c1-20(32-26(36)19-24-22(28(32)38)7-13-40-24)30(4,5)10-15-42(34)17-16-41(33)14-9-29(2,3)8-11-31-25(35)18-23-21(27(31)37)6-12-39-23/h18-22H,6-17H2,1-5H3
InChIKeySNKYAMIKQCXGNA-UHFFFAOYSA-N
XLogP7.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N1C(=S)C=C2SCCC2C1=S)C(C)(C)CCS(=O)CCS(=O)CCC(C)(C)CCN1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 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?
The InChIKey is SNKYAMIKQCXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O2S8/c1-20(32-26(36)19-24-22(28(32)38)7-13-40-24)30(4,5)10-15-42(34)17-16-41(33)14-9-29(2,3)8-11-31-25(35)18-23-21(27(31)37)6-12-39-23/h18-22H,6-17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 721.23 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18752578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).