ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate

C17H27NO2S — CID 64709365

IUPACethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
SMILESCCNC(C)(CC(C)Sc1ccccc1C)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-6-18-17(5,16(19)20-7-2)12-14(4)21-15-11-9-8-10-13(15)3/h8-11,14,18H,6-7,12H2,1-5H3
InChIKeyVBXNAWSHRPWAER-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.80
Rot. Bonds8

About ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate

ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate (PubChem CID 64709365) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
PubChem CID64709365
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
SMILESCCNC(C)(CC(C)Sc1ccccc1C)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-6-18-17(5,16(19)20-7-2)12-14(4)21-15-11-9-8-10-13(15)3/h8-11,14,18H,6-7,12H2,1-5H3
InChIKeyVBXNAWSHRPWAER-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
CID 64710521
ethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpentanoate
CID 64704319
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
2-amino-2-methyl-4-(2-methylphenyl)sulfanylpentan-1-ol
CID 64807682
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentan-1-ol
CID 64807876
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
CID 64703505
ethyl 2-(ethylamino)-2-methyl-4-[2-methylpropyl(propan-2-yl)amino]pentanoate
CID 64710888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate (CID 64709365) is ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate is CCNC(C)(CC(C)Sc1ccccc1C)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate?
The InChIKey is VBXNAWSHRPWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-6-18-17(5,16(19)20-7-2)12-14(4)21-15-11-9-8-10-13(15)3/h8-11,14,18H,6-7,12H2,1-5H3.
What are the key properties of ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate?
ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate has a molecular weight of 309.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate is sourced from PubChem (CID 64709365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).