3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione

C8H10INS3 — CID 165116370

IUPAC3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione
SMILESCCC1C(=S)N(I)C(=S)C=C1SC
InChIInChI=1S/C8H10INS3/c1-3-5-6(13-2)4-7(11)10(9)8(5)12/h4-5H,3H2,1-2H3
InChIKeyQFABYROMBXRCMG-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.58
Rot. Bonds2

About 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione

3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione (PubChem CID 165116370) has the molecular formula C8H10INS3 and a molecular weight of 343.28 g/mol. Its IUPAC name is 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione.

Molecular Properties

Compound Name3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione
PubChem CID165116370
Molecular FormulaC8H10INS3
Molecular Weight343.28 g/mol
Exact Mass342.90
IUPAC Name3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione
SMILESCCC1C(=S)N(I)C(=S)C=C1SC
InChIInChI=1S/C8H10INS3/c1-3-5-6(13-2)4-7(11)10(9)8(5)12/h4-5H,3H2,1-2H3
InChIKeyQFABYROMBXRCMG-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione?
The IUPAC name of 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione (CID 165116370) is 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione.
What is the SMILES notation for 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione?
The canonical SMILES for 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione is CCC1C(=S)N(I)C(=S)C=C1SC.
What is the InChIKey of 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione?
The InChIKey is QFABYROMBXRCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INS3/c1-3-5-6(13-2)4-7(11)10(9)8(5)12/h4-5H,3H2,1-2H3.
What are the key properties of 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione?
3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione has a molecular weight of 343.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-iodo-4-methylsulfanyl-3H-pyridine-2,6-dithione is sourced from PubChem (CID 165116370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).