1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol

C14H21NS — CID 155043779

IUPAC1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
SMILESCC(C)c1cccc2c1CN(C(C)S)CC2
InChIInChI=1S/C14H21NS/c1-10(2)13-6-4-5-12-7-8-15(11(3)16)9-14(12)13/h4-6,10-11,16H,7-9H2,1-3H3
InChIKeyOCOLLTZRIUOHJF-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.44
Rot. Bonds2

About 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol

1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol (PubChem CID 155043779) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
PubChem CID155043779
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
SMILESCC(C)c1cccc2c1CN(C(C)S)CC2
InChIInChI=1S/C14H21NS/c1-10(2)13-6-4-5-12-7-8-15(11(3)16)9-14(12)13/h4-6,10-11,16H,7-9H2,1-3H3
InChIKeyOCOLLTZRIUOHJF-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol with MolForge

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Launch Full Analysis

Related Compounds

2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 137382327
1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanamine
CID 84771640
8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 146518983
2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-1-amine
CID 84778035
8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 155242264
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
CID 143140540
2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-8-yl)ethanamine
CID 84786382
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
2-(3-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522186
2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-8-yl)acetonitrile
CID 84783564
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003

Frequently Asked Questions

What is the IUPAC name of 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The IUPAC name of 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol (CID 155043779) is 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol.
What is the SMILES notation for 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The canonical SMILES for 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol is CC(C)c1cccc2c1CN(C(C)S)CC2.
What is the InChIKey of 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The InChIKey is OCOLLTZRIUOHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10(2)13-6-4-5-12-7-8-15(11(3)16)9-14(12)13/h4-6,10-11,16H,7-9H2,1-3H3.
What are the key properties of 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol has a molecular weight of 235.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol is sourced from PubChem (CID 155043779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).