2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate

C16H25NO2S — CID 13478112

IUPAC2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate
SMILESCCSc1cccc(C)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C16H25NO2S/c1-5-17(6-2)11-12-19-16(18)15-13(4)9-8-10-14(15)20-7-3/h8-10H,5-7,11-12H2,1-4H3
InChIKeyTWLXWMNCTNNBJP-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.61
Rot. Bonds8

About 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate

2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate (PubChem CID 13478112) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate
PubChem CID13478112
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate
SMILESCCSc1cccc(C)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C16H25NO2S/c1-5-17(6-2)11-12-19-16(18)15-13(4)9-8-10-14(15)20-7-3/h8-10H,5-7,11-12H2,1-4H3
InChIKeyTWLXWMNCTNNBJP-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)ethyl 2-(ethylamino)-6-methylbenzoate;dihydrochloride
CID 13478121
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2,6-dimethylbenzoate
CID 520807
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871
2-(diethylamino)ethyl acridine-9-carboxylate;hydrochloride
CID 138400827
1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate?
The IUPAC name of 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate (CID 13478112) is 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate is CCSc1cccc(C)c1C(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate?
The InChIKey is TWLXWMNCTNNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-17(6-2)11-12-19-16(18)15-13(4)9-8-10-14(15)20-7-3/h8-10H,5-7,11-12H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate?
2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate has a molecular weight of 295.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate is sourced from PubChem (CID 13478112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).