2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol

C11H16N2S — CID 59090152

IUPAC2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol
SMILESNc1ccc2c(c1)CCCN2CCS
InChIInChI=1S/C11H16N2S/c12-10-3-4-11-9(8-10)2-1-5-13(11)6-7-14/h3-4,8,14H,1-2,5-7,12H2
InChIKeyZNMLQKPOMKCZJB-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.95
Rot. Bonds2

About 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol

2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol (PubChem CID 59090152) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol
PubChem CID59090152
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol
SMILESNc1ccc2c(c1)CCCN2CCS
InChIInChI=1S/C11H16N2S/c12-10-3-4-11-9(8-10)2-1-5-13(11)6-7-14/h3-4,8,14H,1-2,5-7,12H2
InChIKeyZNMLQKPOMKCZJB-UHFFFAOYSA-N
XLogP1.95
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol?
The IUPAC name of 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol (CID 59090152) is 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol.
What is the SMILES notation for 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol?
The canonical SMILES for 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol is Nc1ccc2c(c1)CCCN2CCS.
What is the InChIKey of 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol?
The InChIKey is ZNMLQKPOMKCZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c12-10-3-4-11-9(8-10)2-1-5-13(11)6-7-14/h3-4,8,14H,1-2,5-7,12H2.
What are the key properties of 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol?
2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol has a molecular weight of 208.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)ethanethiol is sourced from PubChem (CID 59090152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).