(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol

C22H29NO2S — CID 18343373

IUPAC(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](SCCOc2ccccc2)C1N
InChIInChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/t20-,21?/m0/s1
InChIKeyZKFSQFLQFITGIE-BGERDNNASA-N
MW371.55 g/mol
LogP4.51
Rot. Bonds7

About (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol

(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol (PubChem CID 18343373) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol.

Molecular Properties

Compound Name(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
PubChem CID18343373
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](SCCOc2ccccc2)C1N
InChIInChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/t20-,21?/m0/s1
InChIKeyZKFSQFLQFITGIE-BGERDNNASA-N
XLogP4.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol?
The IUPAC name of (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol (CID 18343373) is (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol.
What is the SMILES notation for (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol?
The canonical SMILES for (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol is CCC1(CC)c2cc(O)ccc2C[C@H](SCCOc2ccccc2)C1N.
What is the InChIKey of (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol?
The InChIKey is ZKFSQFLQFITGIE-BGERDNNASA-N. The full InChI is InChI=1S/C22H29NO2S/c1-3-22(4-2)19-15-17(24)11-10-16(19)14-20(21(22)23)26-13-12-25-18-8-6-5-7-9-18/h5-11,15,20-21,24H,3-4,12-14,23H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol?
(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol has a molecular weight of 371.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol is sourced from PubChem (CID 18343373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).