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

C18H20ClNOS — CID 66560596

IUPAC(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIInChI=1S/C18H19NOS.ClH/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;1H/t16-,18-;/m0./s1
InChIKeyDGGMLBMTMITBEG-AKXYIILFSA-N
MW333.88 g/mol
LogP3.93
Rot. Bonds3

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

(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 66560596) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID66560596
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIInChI=1S/C18H19NOS.ClH/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;1H/t16-,18-;/m0./s1
InChIKeyDGGMLBMTMITBEG-AKXYIILFSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 53.93
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;hydrochloride?
The IUPAC name of (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 66560596) is (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for (5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DGGMLBMTMITBEG-AKXYIILFSA-N. The full InChI is InChI=1S/C18H19NOS.ClH/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;1H/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;hydrochloride?
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 333.88 g/mol, XLogP of 3.93, 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;hydrochloride is sourced from PubChem (CID 66560596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).