4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride

C10H10ClNS — CID 172689986

IUPAC4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride
SMILESC1=CC2=CCSC=CC2=CC=N1.Cl
InChIInChI=1S/C10H9NS.ClH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H
InChIKeyBNYJJKVIXUSEHH-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.12
Rot. Bonds

About 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride

4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride (PubChem CID 172689986) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride.

Molecular Properties

Compound Name4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride
PubChem CID172689986
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride
SMILESC1=CC2=CCSC=CC2=CC=N1.Cl
InChIInChI=1S/C10H9NS.ClH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H
InChIKeyBNYJJKVIXUSEHH-UHFFFAOYSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride?
The IUPAC name of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride (CID 172689986) is 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride.
What is the SMILES notation for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride?
The canonical SMILES for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride is C1=CC2=CCSC=CC2=CC=N1.Cl.
What is the InChIKey of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride?
The InChIKey is BNYJJKVIXUSEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.ClH/c1-5-11-6-2-10-4-8-12-7-3-9(1)10;/h1-7H,8H2;1H.
What are the key properties of 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride?
4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride has a molecular weight of 211.72 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-10-azabicyclo[5.5.0]dodeca-1(12),2,6,8,10-pentaene;hydrochloride is sourced from PubChem (CID 172689986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).