2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide

C14H18FNO2S — CID 154764633

IUPAC2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1CN1CCc2cccc(F)c2C1
InChIInChI=1S/C14H18FNO2S/c15-14-5-1-3-11-6-7-16(10-13(11)14)9-12-4-2-8-19(12,17)18/h1,3,5,12H,2,4,6-10H2
InChIKeyPJNSJWWCLWVWIV-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.76
Rot. Bonds2

About 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide

2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide (PubChem CID 154764633) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide
PubChem CID154764633
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1CN1CCc2cccc(F)c2C1
InChIInChI=1S/C14H18FNO2S/c15-14-5-1-3-11-6-7-16(10-13(11)14)9-12-4-2-8-19(12,17)18/h1,3,5,12H,2,4,6-10H2
InChIKeyPJNSJWWCLWVWIV-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide (CID 154764633) is 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCCC1CN1CCc2cccc(F)c2C1.
What is the InChIKey of 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is PJNSJWWCLWVWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-14-5-1-3-11-6-7-16(10-13(11)14)9-12-4-2-8-19(12,17)18/h1,3,5,12H,2,4,6-10H2.
What are the key properties of 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide?
2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 283.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 154764633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).