1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline

C16H17NS — CID 141431344

IUPAC1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
SMILESCSC1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C16H17NS/c1-18-16(14-8-3-2-4-9-14)15-10-6-5-7-13(15)11-12-17-16/h2-10,17H,11-12H2,1H3
InChIKeyHGSLJDSGEIRMQW-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.40
Rot. Bonds2

About 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline

1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline (PubChem CID 141431344) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
PubChem CID141431344
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
SMILESCSC1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C16H17NS/c1-18-16(14-8-3-2-4-9-14)15-10-6-5-7-13(15)11-12-17-16/h2-10,17H,11-12H2,1H3
InChIKeyHGSLJDSGEIRMQW-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238687
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
1,1-dimethoxy-3,4-dihydro-2H-isoquinoline
CID 66811083
1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline
CID 172771527
1-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline
CID 86105368
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
CID 99779575
trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
CID 142541642
1-methylsulfanyl-2,3-dihydroindene-1-carboxylic acid
CID 82235218
2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
CID 151467018

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline (CID 141431344) is 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline is CSC1(c2ccccc2)NCCc2ccccc21.
What is the InChIKey of 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline?
The InChIKey is HGSLJDSGEIRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-18-16(14-8-3-2-4-9-14)15-10-6-5-7-13(15)11-12-17-16/h2-10,17H,11-12H2,1H3.
What are the key properties of 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline?
1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline has a molecular weight of 255.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 141431344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).