8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

C18H21NO2S2 — CID 22120409

IUPAC8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCOCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H21NO2S2/c1-18(2)10-13-12(17-19-6-8-23-17)4-5-15(22-9-7-21-3)16(13)14(20)11-18/h4-6,8H,7,9-11H2,1-3H3
InChIKeyPDGVYVLJAUUHTE-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.70
Rot. Bonds5

About 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (PubChem CID 22120409) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
PubChem CID22120409
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCOCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H21NO2S2/c1-18(2)10-13-12(17-19-6-8-23-17)4-5-15(22-9-7-21-3)16(13)14(20)11-18/h4-6,8H,7,9-11H2,1-3H3
InChIKeyPDGVYVLJAUUHTE-UHFFFAOYSA-N
XLogP4.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (CID 22120409) is 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is COCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The InChIKey is PDGVYVLJAUUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-18(2)10-13-12(17-19-6-8-23-17)4-5-15(22-9-7-21-3)16(13)14(20)11-18/h4-6,8H,7,9-11H2,1-3H3.
What are the key properties of 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one has a molecular weight of 347.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylsulfanyl)-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22120409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).