4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione

C8H11NS4 — CID 45028244

IUPAC4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione
SMILESCC(C)N1CCSc2ssc(=S)c21
InChIInChI=1S/C8H11NS4/c1-5(2)9-3-4-11-8-6(9)7(10)12-13-8/h5H,3-4H2,1-2H3
InChIKeyWZGRCGJCPUURKG-UHFFFAOYSA-N
MW249.45 g/mol
LogP3.86
Rot. Bonds1

About 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione

4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione (PubChem CID 45028244) has the molecular formula C8H11NS4 and a molecular weight of 249.45 g/mol. Its IUPAC name is 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione.

Molecular Properties

Compound Name4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione
PubChem CID45028244
Molecular FormulaC8H11NS4
Molecular Weight249.45 g/mol
Exact Mass248.98
IUPAC Name4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione
SMILESCC(C)N1CCSc2ssc(=S)c21
InChIInChI=1S/C8H11NS4/c1-5(2)9-3-4-11-8-6(9)7(10)12-13-8/h5H,3-4H2,1-2H3
InChIKeyWZGRCGJCPUURKG-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione?
The IUPAC name of 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione (CID 45028244) is 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione.
What is the SMILES notation for 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione?
The canonical SMILES for 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione is CC(C)N1CCSc2ssc(=S)c21.
What is the InChIKey of 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione?
The InChIKey is WZGRCGJCPUURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS4/c1-5(2)9-3-4-11-8-6(9)7(10)12-13-8/h5H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione?
4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione has a molecular weight of 249.45 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5,6-dihydrodithiolo[3,4-b][1,4]thiazine-3-thione is sourced from PubChem (CID 45028244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).