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

C17H17NOS — CID 66560603

IUPAC(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESN[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C17H17NOS/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13/h1-9,15,17H,10-11,18H2/t15-,17+/m0/s1
InChIKeyCFKLNFJFZIOBRM-DOTOQJQBSA-N
MW283.40 g/mol
LogP3.36
Rot. Bonds2

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

(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 66560603) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID66560603
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESN[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C17H17NOS/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13/h1-9,15,17H,10-11,18H2/t15-,17+/m0/s1
InChIKeyCFKLNFJFZIOBRM-DOTOQJQBSA-N
XLogP3.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 66560603) is (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is CFKLNFJFZIOBRM-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H17NOS/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13/h1-9,15,17H,10-11,18H2/t15-,17+/m0/s1.
What are the key properties of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 283.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 66560603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).