(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C18H19NOS — CID 66560597

IUPAC(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESN[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIInChI=1S/C18H19NOS/c19-16-11-10-14-8-4-5-9-15(14)18(17(16)20)21-12-13-6-2-1-3-7-13/h1-9,16,18H,10-12,19H2/t16-,18-/m0/s1
InChIKeyCUHYFQKJGIITQW-WMZOPIPTSA-N
MW297.42 g/mol
LogP3.50
Rot. Bonds3

About (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 66560597) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID66560597
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESN[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIInChI=1S/C18H19NOS/c19-16-11-10-14-8-4-5-9-15(14)18(17(16)20)21-12-13-6-2-1-3-7-13/h1-9,16,18H,10-12,19H2/t16-,18-/m0/s1
InChIKeyCUHYFQKJGIITQW-WMZOPIPTSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 66560597) is (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O.
What is the InChIKey of (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is CUHYFQKJGIITQW-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H19NOS/c19-16-11-10-14-8-4-5-9-15(14)18(17(16)20)21-12-13-6-2-1-3-7-13/h1-9,16,18H,10-12,19H2/t16-,18-/m0/s1.
What are the key properties of (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 297.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 66560597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).