2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline

C17H19NS — CID 901226

IUPAC2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(SCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19NS/c1-2-8-17(9-3-1)19-13-12-18-11-10-15-6-4-5-7-16(15)14-18/h1-9H,10-14H2
InChIKeyVWQFSNFMGSOQIG-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.84
Rot. Bonds4

About 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline

2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 901226) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID901226
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(SCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19NS/c1-2-8-17(9-3-1)19-13-12-18-11-10-15-6-4-5-7-16(15)14-18/h1-9H,10-14H2
InChIKeyVWQFSNFMGSOQIG-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61014282
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 9052961
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 102386513
1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane
CID 79223203
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethanamine
CID 39244545
2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 112796366

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline (CID 901226) is 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline is c1ccc(SCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VWQFSNFMGSOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-8-17(9-3-1)19-13-12-18-11-10-15-6-4-5-7-16(15)14-18/h1-9H,10-14H2.
What are the key properties of 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 269.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 901226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).