isoquinolin-4-ylmethanethiol

C10H9NS — CID 104505444

IUPACisoquinolin-4-ylmethanethiol
SMILESSCc1cncc2ccccc12
InChIInChI=1S/C10H9NS/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-6,12H,7H2
InChIKeyUZXMNPCYAQLOSB-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.66
Rot. Bonds1

About isoquinolin-4-ylmethanethiol

isoquinolin-4-ylmethanethiol (PubChem CID 104505444) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is isoquinolin-4-ylmethanethiol.

Molecular Properties

Compound Nameisoquinolin-4-ylmethanethiol
PubChem CID104505444
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Nameisoquinolin-4-ylmethanethiol
SMILESSCc1cncc2ccccc12
InChIInChI=1S/C10H9NS/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-6,12H,7H2
InChIKeyUZXMNPCYAQLOSB-UHFFFAOYSA-N
XLogP2.66
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)isoquinoline;hydrochloride
CID 12746379
ethane;2-isoquinolin-4-ylacetonitrile
CID 171567075
4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
2-isoquinolin-4-ylethanesulfonyl chloride
CID 84805050
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-(isoquinolin-4-ylmethyl)-4-methylpiperazin-1-amine
CID 104504006
1-isoquinolin-4-yl-4,4-dimethylpentan-3-amine
CID 64506068
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
CID 103693021
3-isoquinolin-4-yl-1-phenylpropan-1-ol
CID 64513744
4-[(3-fluorophenyl)methyl]isoquinoline
CID 15082834
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-ylmethanethiol?
The IUPAC name of isoquinolin-4-ylmethanethiol (CID 104505444) is isoquinolin-4-ylmethanethiol.
What is the SMILES notation for isoquinolin-4-ylmethanethiol?
The canonical SMILES for isoquinolin-4-ylmethanethiol is SCc1cncc2ccccc12.
What is the InChIKey of isoquinolin-4-ylmethanethiol?
The InChIKey is UZXMNPCYAQLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-6,12H,7H2.
What are the key properties of isoquinolin-4-ylmethanethiol?
isoquinolin-4-ylmethanethiol has a molecular weight of 175.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-ylmethanethiol is sourced from PubChem (CID 104505444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).