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

C7H14NS2+ — CID 14093905

IUPAC3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCSC1=[N+](CC)CCS1
InChIInChI=1S/C7H14NS2/c1-3-8-5-6-10-7(8)9-4-2/h3-6H2,1-2H3/q+1
InChIKeyLVXMKGREKQZZKG-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.87
Rot. Bonds2

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

3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 14093905) has the molecular formula C7H14NS2+ and a molecular weight of 176.33 g/mol. Its IUPAC name is 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID14093905
Molecular FormulaC7H14NS2+
Molecular Weight176.33 g/mol
Exact Mass176.06
IUPAC Name3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCSC1=[N+](CC)CCS1
InChIInChI=1S/C7H14NS2/c1-3-8-5-6-10-7(8)9-4-2/h3-6H2,1-2H3/q+1
InChIKeyLVXMKGREKQZZKG-UHFFFAOYSA-N
XLogP1.87
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium (CID 14093905) is 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium is CCSC1=[N+](CC)CCS1.
What is the InChIKey of 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is LVXMKGREKQZZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NS2/c1-3-8-5-6-10-7(8)9-4-2/h3-6H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium?
3-ethyl-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 176.33 g/mol, XLogP of 1.87, 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-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 14093905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).