methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate

C13H17NO2S — CID 79134384

IUPACmethyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1cccc(N)c1)C(=O)OC
InChIInChI=1S/C13H17NO2S/c1-3-10(13(15)16-2)7-8-17-12-6-4-5-11(14)9-12/h4-7,9H,3,8,14H2,1-2H3
InChIKeyOXXDKXRNHPUWMO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate

methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate (PubChem CID 79134384) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
PubChem CID79134384
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1cccc(N)c1)C(=O)OC
InChIInChI=1S/C13H17NO2S/c1-3-10(13(15)16-2)7-8-17-12-6-4-5-11(14)9-12/h4-7,9H,3,8,14H2,1-2H3
InChIKeyOXXDKXRNHPUWMO-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77102151
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101595
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
methyl (3-aminophenyl)sulfanylformate
CID 150310713
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79150021
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate (CID 79134384) is methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate is CCC(=CCSc1cccc(N)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate?
The InChIKey is OXXDKXRNHPUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-10(13(15)16-2)7-8-17-12-6-4-5-11(14)9-12/h4-7,9H,3,8,14H2,1-2H3.
What are the key properties of methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate?
methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate has a molecular weight of 251.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate is sourced from PubChem (CID 79134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).