2-quinolin-8-ylpropane-2-thiol

C12H13NS — CID 123447185

IUPAC2-quinolin-8-ylpropane-2-thiol
SMILESCC(C)(S)c1cccc2cccnc12
InChIInChI=1S/C12H13NS/c1-12(2,14)10-7-3-5-9-6-4-8-13-11(9)10/h3-8,14H,1-2H3
InChIKeySISQKZJOTPGCSP-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.40
Rot. Bonds1

About 2-quinolin-8-ylpropane-2-thiol

2-quinolin-8-ylpropane-2-thiol (PubChem CID 123447185) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-quinolin-8-ylpropane-2-thiol.

Molecular Properties

Compound Name2-quinolin-8-ylpropane-2-thiol
PubChem CID123447185
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-quinolin-8-ylpropane-2-thiol
SMILESCC(C)(S)c1cccc2cccnc12
InChIInChI=1S/C12H13NS/c1-12(2,14)10-7-3-5-9-6-4-8-13-11(9)10/h3-8,14H,1-2H3
InChIKeySISQKZJOTPGCSP-UHFFFAOYSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-8-methylquinoline
CID 146326372
5-methyl-2-quinolin-8-ylhexan-2-ol
CID 114280033
N-(3,3-dimethylbutyl)quinolin-8-amine
CID 62965994
methanol;quinolin-8-ol
CID 161490698
gallium tris(quinoline-8-thiolate)
CID 22102089
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-8-ylpropane-2-thiol?
The IUPAC name of 2-quinolin-8-ylpropane-2-thiol (CID 123447185) is 2-quinolin-8-ylpropane-2-thiol.
What is the SMILES notation for 2-quinolin-8-ylpropane-2-thiol?
The canonical SMILES for 2-quinolin-8-ylpropane-2-thiol is CC(C)(S)c1cccc2cccnc12.
What is the InChIKey of 2-quinolin-8-ylpropane-2-thiol?
The InChIKey is SISQKZJOTPGCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-12(2,14)10-7-3-5-9-6-4-8-13-11(9)10/h3-8,14H,1-2H3.
What are the key properties of 2-quinolin-8-ylpropane-2-thiol?
2-quinolin-8-ylpropane-2-thiol has a molecular weight of 203.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-8-ylpropane-2-thiol is sourced from PubChem (CID 123447185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).