3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C8H16INS2 — CID 70461107

IUPAC3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCSC1=[N+](CC)C(C)CS1.[I-]
InChIInChI=1S/C8H16NS2.HI/c1-4-9-7(3)6-11-8(9)10-5-2;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyIMXSSBSABVMETH-UHFFFAOYSA-M
MW317.26 g/mol
LogP-0.73
Rot. Bonds2

About 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 70461107) has the molecular formula C8H16INS2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID70461107
Molecular FormulaC8H16INS2
Molecular Weight317.26 g/mol
Exact Mass316.98
IUPAC Name3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCSC1=[N+](CC)C(C)CS1.[I-]
InChIInChI=1S/C8H16NS2.HI/c1-4-9-7(3)6-11-8(9)10-5-2;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyIMXSSBSABVMETH-UHFFFAOYSA-M
XLogP-0.73
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 70461107) is 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is CCSC1=[N+](CC)C(C)CS1.[I-].
What is the InChIKey of 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is IMXSSBSABVMETH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NS2.HI/c1-4-9-7(3)6-11-8(9)10-5-2;/h7H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 317.26 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 70461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).