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

C18H19NOS — CID 56846746

IUPAC7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2ccccc2C(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
InChIKeyCUHYFQKJGIITQW-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.50
Rot. Bonds3

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

7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 56846746) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID56846746
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESNC1CCc2ccccc2C(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
InChIKeyCUHYFQKJGIITQW-UHFFFAOYSA-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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Related Compounds

7-Amino-5,7,8,9-tetrahydro-benzocyclohepten-6-one hydrochloride
CID 24988072
7-Amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 53494935
7-Amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 53494936
7-Amino-1-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 56675686
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560596
(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560602
(7S)-7-amino-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 71453803
(5S,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 71459163
7-Amino-4-(4-methylphenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183575
7-Amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183577
3-Amino-1,4-diphenyl-butan-2-one
CID 461252
(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66559287

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 56846746) is 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is NC1CCc2ccccc2C(SCc2ccccc2)C1=O.
What is the InChIKey of 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is CUHYFQKJGIITQW-UHFFFAOYSA-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.
What are the key properties of 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
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 7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 56846746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).