(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene

C14H18S — CID 7115008

IUPAC(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESc1ccc([C@H]2SC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C14H18S/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m0/s1
InChIKeyRVQGXWUCKKXRJV-MELADBBJSA-N
MW218.37 g/mol
LogP4.28
Rot. Bonds1

About (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene

(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 7115008) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID7115008
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESc1ccc([C@H]2SC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C14H18S/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m0/s1
InChIKeyRVQGXWUCKKXRJV-MELADBBJSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene with MolForge

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Related Compounds

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CID 11864427
cyclopentylbenzene;iron
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[(1R,2R)-2-(chloromethyl)cyclohexyl]benzene
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(4R,5R)-2-cyclohexyl-4,5-diphenylimidazolidine
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CID 159076923
CID 159076923
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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 7115008) is (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is c1ccc([C@H]2SC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is RVQGXWUCKKXRJV-MELADBBJSA-N. The full InChI is InChI=1S/C14H18S/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
(1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 218.37 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-phenyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 7115008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).