(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene

C15H20S — CID 11864427

IUPAC(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
SMILESc1ccc([C@@H]2CC[C@H]3CCCC[C@@H]3S2)cc1
InChIInChI=1S/C15H20S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14+,15+/m1/s1
InChIKeyXUHFBJQAGLCUGE-ILXRZTDVSA-N
MW232.39 g/mol
LogP4.81
Rot. Bonds1

About (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene

(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene (PubChem CID 11864427) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene.

Molecular Properties

Compound Name(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
PubChem CID11864427
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
SMILESc1ccc([C@@H]2CC[C@H]3CCCC[C@@H]3S2)cc1
InChIInChI=1S/C15H20S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14+,15+/m1/s1
InChIKeyXUHFBJQAGLCUGE-ILXRZTDVSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene with MolForge

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Related Compounds

(2S,6S)-2,6-diphenylthiane
CID 7065629
2-(4-methylphenyl)-5-phenylthiolane
CID 58161404
(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
CID 11905188
5-phenylthiolane-2-carboxylic acid
CID 146504602
cyclopentylbenzene;iron
CID 158512704
CID 159076923
CID 159076923
6-phenylthiane-2-thione
CID 100945824
2,6-diphenyl-1,4-dithiane
CID 15501260
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
benzene;cyclopropylbenzene
CID 144638417
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607
(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 7115008

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The IUPAC name of (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene (CID 11864427) is (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene.
What is the SMILES notation for (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The canonical SMILES for (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene is c1ccc([C@@H]2CC[C@H]3CCCC[C@@H]3S2)cc1.
What is the InChIKey of (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The InChIKey is XUHFBJQAGLCUGE-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H20S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14+,15+/m1/s1.
What are the key properties of (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene has a molecular weight of 232.39 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene is sourced from PubChem (CID 11864427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).