ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate

C14H21NO2S — CID 107752951

IUPACethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(SC(C)C(C)C)c1
InChIInChI=1S/C14H21NO2S/c1-5-17-14(16)11-6-7-12(15)13(8-11)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3
InChIKeyHMDTYYMPGCCCHL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate

ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate (PubChem CID 107752951) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
PubChem CID107752951
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(SC(C)C(C)C)c1
InChIInChI=1S/C14H21NO2S/c1-5-17-14(16)11-6-7-12(15)13(8-11)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3
InChIKeyHMDTYYMPGCCCHL-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 82795987
ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate (CID 107752951) is ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate is CCOC(=O)c1ccc(N)c(SC(C)C(C)C)c1.
What is the InChIKey of ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate?
The InChIKey is HMDTYYMPGCCCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-17-14(16)11-6-7-12(15)13(8-11)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3.
What are the key properties of ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate?
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate has a molecular weight of 267.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate is sourced from PubChem (CID 107752951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).