methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate

C16H25NO2S — CID 63034491

IUPACmethyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
SMILESCCNC(CCSc1ccc(C(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H25NO2S/c1-5-17-15(16(18)19-4)10-11-20-14-8-6-13(7-9-14)12(2)3/h6-9,12,15,17H,5,10-11H2,1-4H3
InChIKeyZSRLKHXWDSOZRK-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.44
Rot. Bonds8

About methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate

methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate (PubChem CID 63034491) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
PubChem CID63034491
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
SMILESCCNC(CCSc1ccc(C(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H25NO2S/c1-5-17-15(16(18)19-4)10-11-20-14-8-6-13(7-9-14)12(2)3/h6-9,12,15,17H,5,10-11H2,1-4H3
InChIKeyZSRLKHXWDSOZRK-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
4-(4-chlorophenyl)sulfanyl-2-(ethylamino)butanamide
CID 63035351
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 2-(ethylamino)-4-methoxybutanoate
CID 63041387
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141
methyl 2-(ethylamino)-4-(4-ethylphenoxy)butanoate
CID 63039162

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate (CID 63034491) is methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate is CCNC(CCSc1ccc(C(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The InChIKey is ZSRLKHXWDSOZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-17-15(16(18)19-4)10-11-20-14-8-6-13(7-9-14)12(2)3/h6-9,12,15,17H,5,10-11H2,1-4H3.
What are the key properties of methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate has a molecular weight of 295.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate is sourced from PubChem (CID 63034491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).