S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate

C17H15NO2S — CID 134110593

IUPACS-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate
SMILESCOc1ccccc1C(=O)SC1=NCCc2ccccc21
InChIInChI=1S/C17H15NO2S/c1-20-15-9-5-4-8-14(15)17(19)21-16-13-7-3-2-6-12(13)10-11-18-16/h2-9H,10-11H2,1H3
InChIKeyDYEOPHMKTSCFLA-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.57
Rot. Bonds2

About S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate

S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate (PubChem CID 134110593) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate
PubChem CID134110593
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC NameS-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate
SMILESCOc1ccccc1C(=O)SC1=NCCc2ccccc21
InChIInChI=1S/C17H15NO2S/c1-20-15-9-5-4-8-14(15)17(19)21-16-13-7-3-2-6-12(13)10-11-18-16/h2-9H,10-11H2,1H3
InChIKeyDYEOPHMKTSCFLA-UHFFFAOYSA-N
XLogP3.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate?
The IUPAC name of S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate (CID 134110593) is S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate.
What is the SMILES notation for S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate?
The canonical SMILES for S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate is COc1ccccc1C(=O)SC1=NCCc2ccccc21.
What is the InChIKey of S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate?
The InChIKey is DYEOPHMKTSCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-20-15-9-5-4-8-14(15)17(19)21-16-13-7-3-2-6-12(13)10-11-18-16/h2-9H,10-11H2,1H3.
What are the key properties of S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate?
S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate has a molecular weight of 297.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate is sourced from PubChem (CID 134110593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).