(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol

C11H15NS — CID 20699474

IUPAC(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
SMILESCN1Cc2ccccc2CC1CS
InChIInChI=1S/C11H15NS/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h2-5,11,13H,6-8H2,1H3
InChIKeyMJAYNXOYEXEUCM-UHFFFAOYSA-N
MW193.32 g/mol
LogP1.97
Rot. Bonds1

About (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol

(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol (PubChem CID 20699474) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
PubChem CID20699474
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
SMILESCN1Cc2ccccc2CC1CS
InChIInChI=1S/C11H15NS/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h2-5,11,13H,6-8H2,1H3
InChIKeyMJAYNXOYEXEUCM-UHFFFAOYSA-N
XLogP1.97
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
CID 144927592
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
(3S)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14548165
2-methoxy-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]ethanamine
CID 90146772
ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 177193029
(3R)-3-ethyl-2-iodo-3,4-dihydro-1H-isoquinoline
CID 126732375
1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
CID 88885145
5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride
CID 154916771
carbanide;3-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;yttrium
CID 59274990

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol?
The IUPAC name of (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol (CID 20699474) is (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol.
What is the SMILES notation for (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol?
The canonical SMILES for (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol is CN1Cc2ccccc2CC1CS.
What is the InChIKey of (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol?
The InChIKey is MJAYNXOYEXEUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h2-5,11,13H,6-8H2,1H3.
What are the key properties of (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol?
(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol has a molecular weight of 193.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol is sourced from PubChem (CID 20699474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).