3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol

C12H12ClF3N2OS — CID 511755

IUPAC3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol
SMILESOCCCSCc1cnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C12H12ClF3N2OS/c13-10-4-8(12(14,15)16)6-18-9(5-17-11(10)18)7-20-3-1-2-19/h4-6,19H,1-3,7H2
InChIKeyPKOOYIOXFSLQRO-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.62
Rot. Bonds5

About 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol

3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol (PubChem CID 511755) has the molecular formula C12H12ClF3N2OS and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol
PubChem CID511755
Molecular FormulaC12H12ClF3N2OS
Molecular Weight324.76 g/mol
Exact Mass324.03
IUPAC Name3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol
SMILESOCCCSCc1cnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C12H12ClF3N2OS/c13-10-4-8(12(14,15)16)6-18-9(5-17-11(10)18)7-20-3-1-2-19/h4-6,19H,1-3,7H2
InChIKeyPKOOYIOXFSLQRO-UHFFFAOYSA-N
XLogP3.62
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol (CID 511755) is 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol is OCCCSCc1cnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol?
The InChIKey is PKOOYIOXFSLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2OS/c13-10-4-8(12(14,15)16)6-18-9(5-17-11(10)18)7-20-3-1-2-19/h4-6,19H,1-3,7H2.
What are the key properties of 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol?
3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol has a molecular weight of 324.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 511755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).