2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene

C6H7NS — CID 123738731

IUPAC2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene
SMILESCCC1=NC=C=CS1
InChIInChI=1S/C6H7NS/c1-2-6-7-4-3-5-8-6/h4-5H,2H2,1H3
InChIKeyDVYAYZLPKNEJFK-UHFFFAOYSA-N
MW125.20 g/mol
LogP2.17
Rot. Bonds1

About 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene

2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene (PubChem CID 123738731) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene
PubChem CID123738731
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene
SMILESCCC1=NC=C=CS1
InChIInChI=1S/C6H7NS/c1-2-6-7-4-3-5-8-6/h4-5H,2H2,1H3
InChIKeyDVYAYZLPKNEJFK-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene?
The IUPAC name of 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene (CID 123738731) is 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene?
The canonical SMILES for 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene is CCC1=NC=C=CS1.
What is the InChIKey of 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene?
The InChIKey is DVYAYZLPKNEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-2-6-7-4-3-5-8-6/h4-5H,2H2,1H3.
What are the key properties of 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene?
2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene has a molecular weight of 125.20 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-thia-3-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 123738731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).