3-quinolin-7-yloxypropane-1-thiol

C12H13NOS — CID 107315768

IUPAC3-quinolin-7-yloxypropane-1-thiol
SMILESSCCCOc1ccc2cccnc2c1
InChIInChI=1S/C12H13NOS/c15-8-2-7-14-11-5-4-10-3-1-6-13-12(10)9-11/h1,3-6,9,15H,2,7-8H2
InChIKeyZRTHVNYZRVSKAE-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.93
Rot. Bonds4

About 3-quinolin-7-yloxypropane-1-thiol

3-quinolin-7-yloxypropane-1-thiol (PubChem CID 107315768) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-quinolin-7-yloxypropane-1-thiol.

Molecular Properties

Compound Name3-quinolin-7-yloxypropane-1-thiol
PubChem CID107315768
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-quinolin-7-yloxypropane-1-thiol
SMILESSCCCOc1ccc2cccnc2c1
InChIInChI=1S/C12H13NOS/c15-8-2-7-14-11-5-4-10-3-1-6-13-12(10)9-11/h1,3-6,9,15H,2,7-8H2
InChIKeyZRTHVNYZRVSKAE-UHFFFAOYSA-N
XLogP2.93
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-quinolin-7-yloxyhexan-1-ol
CID 107705479
3-quinolin-7-yloxypropanal
CID 107314214
7-(3-azidopropoxy)quinoline
CID 107314475
N-(3-quinolin-7-yloxypropyl)aniline
CID 107315213
N-ethyl-2-quinolin-7-yloxyethanamine
CID 107313475
N',N'-dimethyl-N-(2-quinolin-7-yloxyethyl)ethane-1,2-diamine
CID 107315215
N-(4-quinolin-7-yloxybutyl)cyclopropanamine
CID 107314991
N-propan-2-yl-5-quinolin-7-yloxypentan-1-amine
CID 107314998
N-ethyl-6-quinolin-7-yloxyhexan-3-amine
CID 107313514
7-(2-bromoethoxy)quinoline;1,2-dibromoethane;quinolin-7-ol
CID 159602221
1-amino-2-methyl-6-quinolin-7-yloxyhexan-2-ol
CID 107315657
7-(4-methylsulfanylbut-3-ynoxy)quinoline
CID 153360032

Frequently Asked Questions

What is the IUPAC name of 3-quinolin-7-yloxypropane-1-thiol?
The IUPAC name of 3-quinolin-7-yloxypropane-1-thiol (CID 107315768) is 3-quinolin-7-yloxypropane-1-thiol.
What is the SMILES notation for 3-quinolin-7-yloxypropane-1-thiol?
The canonical SMILES for 3-quinolin-7-yloxypropane-1-thiol is SCCCOc1ccc2cccnc2c1.
What is the InChIKey of 3-quinolin-7-yloxypropane-1-thiol?
The InChIKey is ZRTHVNYZRVSKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c15-8-2-7-14-11-5-4-10-3-1-6-13-12(10)9-11/h1,3-6,9,15H,2,7-8H2.
What are the key properties of 3-quinolin-7-yloxypropane-1-thiol?
3-quinolin-7-yloxypropane-1-thiol has a molecular weight of 219.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-7-yloxypropane-1-thiol is sourced from PubChem (CID 107315768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).