5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione

C11H17NS3 — CID 142135477

IUPAC5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
SMILESCC(C)(C)N1C(=S)C=C2SCCC2C1S
InChIInChI=1S/C11H17NS3/c1-11(2,3)12-9(13)6-8-7(10(12)14)4-5-15-8/h6-7,10,14H,4-5H2,1-3H3
InChIKeyQJPHWHPVTVXFHJ-UHFFFAOYSA-N
MW259.46 g/mol
LogP3.32
Rot. Bonds

About 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione

5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione (PubChem CID 142135477) has the molecular formula C11H17NS3 and a molecular weight of 259.46 g/mol. Its IUPAC name is 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione.

Molecular Properties

Compound Name5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
PubChem CID142135477
Molecular FormulaC11H17NS3
Molecular Weight259.46 g/mol
Exact Mass259.05
IUPAC Name5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
SMILESCC(C)(C)N1C(=S)C=C2SCCC2C1S
InChIInChI=1S/C11H17NS3/c1-11(2,3)12-9(13)6-8-7(10(12)14)4-5-15-8/h6-7,10,14H,4-5H2,1-3H3
InChIKeyQJPHWHPVTVXFHJ-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.32
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'}

Analyze 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione with MolForge

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Related Compounds

5-methyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22085288
5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 87205343
(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
CID 88873806
5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 89313632
5-tert-butyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135609
5-propyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135833
ethane;5-methyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135863
5-methyl-6-methylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4-thione
CID 142927924
5-[2-methyl-4-[3-[3-methyl-3-(6-sulfanylidene-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)butyl]sulfanylpropylsulfanyl]butan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 143079979
ethane;3-ethyl-4-ethylsulfanyl-1-methyl-3H-pyridine-2,6-dithione
CID 143080095
5-(2-methylbutan-2-yl)-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 146915300
5-Methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione
CID 154549853

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The IUPAC name of 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione (CID 142135477) is 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione.
What is the SMILES notation for 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The canonical SMILES for 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione is CC(C)(C)N1C(=S)C=C2SCCC2C1S.
What is the InChIKey of 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
The InChIKey is QJPHWHPVTVXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS3/c1-11(2,3)12-9(13)6-8-7(10(12)14)4-5-15-8/h6-7,10,14H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione?
5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione has a molecular weight of 259.46 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione is sourced from PubChem (CID 142135477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).