2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate

C15H22NO2S- — CID 57359331

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate
SMILESCCCC(SCCN(C)C)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H23NO2S/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18)/p-1
InChIKeyANBDXOIOYCUWCW-UHFFFAOYSA-M
MW280.41 g/mol
LogP1.73
Rot. Bonds8

About 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate

2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate (PubChem CID 57359331) has the molecular formula C15H22NO2S- and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate
PubChem CID57359331
Molecular FormulaC15H22NO2S-
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate
SMILESCCCC(SCCN(C)C)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H23NO2S/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18)/p-1
InChIKeyANBDXOIOYCUWCW-UHFFFAOYSA-M
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 57367964
2-ethylsulfanyl-2,2-diphenylacetate
CID 22173973
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
[6-(dimethylamino)-4,4-diphenylhexan-3-yl] acetate
CID 547389
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
2-[ethyl(methyl)amino]-2-phenylpentanoic acid
CID 114992182
2-(dimethylamino)-2,2-diphenylacetic acid
CID 175762255
calcium 2,2-diphenylpropanedioate
CID 153423965

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate (CID 57359331) is 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate is CCCC(SCCN(C)C)(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate?
The InChIKey is ANBDXOIOYCUWCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO2S/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate?
2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate has a molecular weight of 280.41 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate is sourced from PubChem (CID 57359331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).