3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene

C22H20S — CID 174269362

IUPAC3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene
SMILESC1=CC=C(C2c3ccccc3CCC2c2ccccc2)C=S=C1
InChIInChI=1S/C22H20S/c1-2-8-17(9-3-1)21-14-13-18-10-4-5-12-20(18)22(21)19-11-6-7-15-23-16-19/h1-12,15-16,21-22H,13-14H2
InChIKeyBJLOTQJYFHWIGM-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.33
Rot. Bonds2

About 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene

3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene (PubChem CID 174269362) has the molecular formula C22H20S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene.

Molecular Properties

Compound Name3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene
PubChem CID174269362
Molecular FormulaC22H20S
Molecular Weight316.47 g/mol
Exact Mass316.13
IUPAC Name3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene
SMILESC1=CC=C(C2c3ccccc3CCC2c2ccccc2)C=S=C1
InChIInChI=1S/C22H20S/c1-2-8-17(9-3-1)21-14-13-18-10-4-5-12-20(18)22(21)19-11-6-7-15-23-16-19/h1-12,15-16,21-22H,13-14H2
InChIKeyBJLOTQJYFHWIGM-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10776328
1,3-diphenyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]thiochromene
CID 12785399
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
4-(dimethoxymethyl)-1-[4-[(1R,2S)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706641
(2R,5R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-phenyloxolane
CID 102174724
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
2-methyl-5,6-diphenyl-3,4,5,6-tetrahydro-1H-2-benzazocine
CID 4067062
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene?
The IUPAC name of 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene (CID 174269362) is 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene.
What is the SMILES notation for 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene?
The canonical SMILES for 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene is C1=CC=C(C2c3ccccc3CCC2c2ccccc2)C=S=C1.
What is the InChIKey of 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene?
The InChIKey is BJLOTQJYFHWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20S/c1-2-8-17(9-3-1)21-14-13-18-10-4-5-12-20(18)22(21)19-11-6-7-15-23-16-19/h1-12,15-16,21-22H,13-14H2.
What are the key properties of 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene?
3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene has a molecular weight of 316.47 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1λ4-thiacyclohepta-1,3,5,7-tetraene is sourced from PubChem (CID 174269362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).