2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C18H21ClFNOS — CID 127053042

IUPAC2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNOS.ClH/c19-17-6-8-18(9-7-17)22(21)13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H
InChIKeySRFCBJJAFYPLSS-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.80
Rot. Bonds5

About 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 127053042) has the molecular formula C18H21ClFNOS and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID127053042
Molecular FormulaC18H21ClFNOS
Molecular Weight353.89 g/mol
Exact Mass353.10
IUPAC Name2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNOS.ClH/c19-17-6-8-18(9-7-17)22(21)13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H
InChIKeySRFCBJJAFYPLSS-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 127053042) is 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.O=S(CCCN1CCc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is SRFCBJJAFYPLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS.ClH/c19-17-6-8-18(9-7-17)22(21)13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H.
What are the key properties of 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfinylpropyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 127053042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).