2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol

C14H17NOS — CID 107388367

IUPAC2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol
SMILESCC(C)(CS)COc1cnc2ccccc2c1
InChIInChI=1S/C14H17NOS/c1-14(2,10-17)9-16-12-7-11-5-3-4-6-13(11)15-8-12/h3-8,17H,9-10H2,1-2H3
InChIKeyBFAABXUIOFXTQA-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.57
Rot. Bonds4

About 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol

2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol (PubChem CID 107388367) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol.

Molecular Properties

Compound Name2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol
PubChem CID107388367
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol
SMILESCC(C)(CS)COc1cnc2ccccc2c1
InChIInChI=1S/C14H17NOS/c1-14(2,10-17)9-16-12-7-11-5-3-4-6-13(11)15-8-12/h3-8,17H,9-10H2,1-2H3
InChIKeyBFAABXUIOFXTQA-UHFFFAOYSA-N
XLogP3.57
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,2,2-trimethyl-3-quinolin-3-yloxypropan-1-amine
CID 107387869
methyl 2,2-dimethyl-3-quinolin-3-yloxypropanoate
CID 107386776
3-(bromomethoxy)quinoline
CID 54277099
2-quinolin-3-yloxyethanol
CID 102847036
2-quinolin-3-yloxyethanamine
CID 84661473
3-(2,3-dimethylbutan-2-yloxy)quinoline
CID 142318662
3-(3,3,3-trifluoropropoxy)quinoline
CID 102846999
N-tert-butyl-5-quinolin-3-yloxypentan-1-amine
CID 107387805
3-prop-2-ynoxyquinoline
CID 102847055
3-(3-methylbut-2-enoxy)quinoline
CID 107388245
3-methylsulfanyloxyquinoline
CID 174462861
2-methoxy-N-(2-quinolin-3-yloxyethyl)ethanamine
CID 97034151

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol?
The IUPAC name of 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol (CID 107388367) is 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol.
What is the SMILES notation for 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol?
The canonical SMILES for 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol is CC(C)(CS)COc1cnc2ccccc2c1.
What is the InChIKey of 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol?
The InChIKey is BFAABXUIOFXTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-14(2,10-17)9-16-12-7-11-5-3-4-6-13(11)15-8-12/h3-8,17H,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol?
2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol has a molecular weight of 247.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-quinolin-3-yloxypropane-1-thiol is sourced from PubChem (CID 107388367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).