ethane;1-thia-3-azacyclohexa-2,4,5-triene

C6H9NS — CID 142049521

IUPACethane;1-thia-3-azacyclohexa-2,4,5-triene
SMILESC1=CN=CSC=1.CC
InChIInChI=1S/C4H3NS.C2H6/c1-2-5-4-6-3-1;1-2/h2-4H;1-2H3
InChIKeyBHGBKFMXPWFHEB-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.41
Rot. Bonds

About ethane;1-thia-3-azacyclohexa-2,4,5-triene

ethane;1-thia-3-azacyclohexa-2,4,5-triene (PubChem CID 142049521) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is ethane;1-thia-3-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Nameethane;1-thia-3-azacyclohexa-2,4,5-triene
PubChem CID142049521
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Nameethane;1-thia-3-azacyclohexa-2,4,5-triene
SMILESC1=CN=CSC=1.CC
InChIInChI=1S/C4H3NS.C2H6/c1-2-5-4-6-3-1;1-2/h2-4H;1-2H3
InChIKeyBHGBKFMXPWFHEB-UHFFFAOYSA-N
XLogP2.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-thia-3-azacyclohexa-2,4,5-triene?
The IUPAC name of ethane;1-thia-3-azacyclohexa-2,4,5-triene (CID 142049521) is ethane;1-thia-3-azacyclohexa-2,4,5-triene.
What is the SMILES notation for ethane;1-thia-3-azacyclohexa-2,4,5-triene?
The canonical SMILES for ethane;1-thia-3-azacyclohexa-2,4,5-triene is C1=CN=CSC=1.CC.
What is the InChIKey of ethane;1-thia-3-azacyclohexa-2,4,5-triene?
The InChIKey is BHGBKFMXPWFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NS.C2H6/c1-2-5-4-6-3-1;1-2/h2-4H;1-2H3.
What are the key properties of ethane;1-thia-3-azacyclohexa-2,4,5-triene?
ethane;1-thia-3-azacyclohexa-2,4,5-triene has a molecular weight of 127.21 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-thia-3-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 142049521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).