buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite

C21H24FNS — CID 171526436

IUPACbuta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite
SMILESC=CC=C.Cc1ccccc1C1CN(C)Cc2cc(SF)ccc21
InChIInChI=1S/C17H18FNS.C4H6/c1-12-5-3-4-6-15(12)17-11-19(2)10-13-9-14(20-18)7-8-16(13)17;1-3-4-2/h3-9,17H,10-11H2,1-2H3;3-4H,1-2H2
InChIKeyWRYVHAIFZSWJII-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.91
Rot. Bonds3

About buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite

buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite (PubChem CID 171526436) has the molecular formula C21H24FNS and a molecular weight of 341.50 g/mol. Its IUPAC name is buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite.

Molecular Properties

Compound Namebuta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite
PubChem CID171526436
Molecular FormulaC21H24FNS
Molecular Weight341.50 g/mol
Exact Mass341.16
IUPAC Namebuta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite
SMILESC=CC=C.Cc1ccccc1C1CN(C)Cc2cc(SF)ccc21
InChIInChI=1S/C17H18FNS.C4H6/c1-12-5-3-4-6-15(12)17-11-19(2)10-13-9-14(20-18)7-8-16(13)17;1-3-4-2/h3-9,17H,10-11H2,1-2H3;3-4H,1-2H2
InChIKeyWRYVHAIFZSWJII-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite with MolForge

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Related Compounds

buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 171526432
(4S)-7-chloro-4-(2-ethylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155698350
2,5-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450608
4-(4-fluoro-1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68994272
(4R)-4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497717
(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 129384739
2,5-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68993738
4-(4-fluoro-3-methylphenyl)-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 10199285
(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497428
(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 174459803
buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 155698291
7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
CID 11687769

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite?
The IUPAC name of buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite (CID 171526436) is buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite.
What is the SMILES notation for buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite?
The canonical SMILES for buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite is C=CC=C.Cc1ccccc1C1CN(C)Cc2cc(SF)ccc21.
What is the InChIKey of buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite?
The InChIKey is WRYVHAIFZSWJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS.C4H6/c1-12-5-3-4-6-15(12)17-11-19(2)10-13-9-14(20-18)7-8-16(13)17;1-3-4-2/h3-9,17H,10-11H2,1-2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite?
buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite has a molecular weight of 341.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[2-methyl-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl] thiohypofluorite is sourced from PubChem (CID 171526436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).