2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

C11H11NS — CID 134590916

IUPAC2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2ccsc2=CC=C=N1
InChIInChI=1S/C11H11NS/c1-8(2)11-9-5-7-13-10(9)4-3-6-12-11/h3-5,7-8H,1-2H3
InChIKeyVVUPDMWDPNHLKB-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.53
Rot. Bonds1

About 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (PubChem CID 134590916) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
PubChem CID134590916
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2ccsc2=CC=C=N1
InChIInChI=1S/C11H11NS/c1-8(2)11-9-5-7-13-10(9)4-3-6-12-11/h3-5,7-8H,1-2H3
InChIKeyVVUPDMWDPNHLKB-UHFFFAOYSA-N
XLogP1.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The IUPAC name of 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (CID 134590916) is 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.
What is the SMILES notation for 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The canonical SMILES for 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is CC(C)C1=c2ccsc2=CC=C=N1.
What is the InChIKey of 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The InChIKey is VVUPDMWDPNHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8(2)11-9-5-7-13-10(9)4-3-6-12-11/h3-5,7-8H,1-2H3.
What are the key properties of 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene has a molecular weight of 189.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-thia-3-azabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is sourced from PubChem (CID 134590916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).