3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol

C13H19NOS — CID 89053369

IUPAC3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
SMILESCOc1ccc2c(c1)CN(CCCS)CC2
InChIInChI=1S/C13H19NOS/c1-15-13-4-3-11-5-7-14(6-2-8-16)10-12(11)9-13/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyMSIOVXDYSBYOOY-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.37
Rot. Bonds4

About 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol

3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol (PubChem CID 89053369) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
PubChem CID89053369
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
SMILESCOc1ccc2c(c1)CN(CCCS)CC2
InChIInChI=1S/C13H19NOS/c1-15-13-4-3-11-5-7-14(6-2-8-16)10-12(11)9-13/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyMSIOVXDYSBYOOY-UHFFFAOYSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol?
The IUPAC name of 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol (CID 89053369) is 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol?
The canonical SMILES for 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol is COc1ccc2c(c1)CN(CCCS)CC2.
What is the InChIKey of 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol?
The InChIKey is MSIOVXDYSBYOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-15-13-4-3-11-5-7-14(6-2-8-16)10-12(11)9-13/h3-4,9,16H,2,5-8,10H2,1H3.
What are the key properties of 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol?
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol has a molecular weight of 237.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol is sourced from PubChem (CID 89053369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).