5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione

C13H21NS3 — CID 163910489

IUPAC5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
SMILESCCC(C)(C)CN1C(=S)C=C2SCCC2C1S
InChIInChI=1S/C13H21NS3/c1-4-13(2,3)8-14-11(15)7-10-9(12(14)16)5-6-17-10/h7,9,12,16H,4-6,8H2,1-3H3
InChIKeyQRQGNRMJOCXLSK-UHFFFAOYSA-N
MW287.52 g/mol
LogP3.96
Rot. Bonds3

About 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione

5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione (PubChem CID 163910489) has the molecular formula C13H21NS3 and a molecular weight of 287.52 g/mol. Its IUPAC name is 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione.

Molecular Properties

Compound Name5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
PubChem CID163910489
Molecular FormulaC13H21NS3
Molecular Weight287.52 g/mol
Exact Mass287.08
IUPAC Name5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
SMILESCCC(C)(C)CN1C(=S)C=C2SCCC2C1S
InChIInChI=1S/C13H21NS3/c1-4-13(2,3)8-14-11(15)7-10-9(12(14)16)5-6-17-10/h7,9,12,16H,4-6,8H2,1-3H3
InChIKeyQRQGNRMJOCXLSK-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The IUPAC name of 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione (CID 163910489) is 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione.
What is the SMILES notation for 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The canonical SMILES for 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione is CCC(C)(C)CN1C(=S)C=C2SCCC2C1S.
What is the InChIKey of 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The InChIKey is QRQGNRMJOCXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS3/c1-4-13(2,3)8-14-11(15)7-10-9(12(14)16)5-6-17-10/h7,9,12,16H,4-6,8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione has a molecular weight of 287.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutyl)-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione is sourced from PubChem (CID 163910489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).