methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate

C13H16BrNO2S — CID 77101595

IUPACmethyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(Br)cc1N)C(=O)OC
InChIInChI=1S/C13H16BrNO2S/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7,15H2,1-2H3
InChIKeyDHEFMSPYKCNVEO-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.63
Rot. Bonds5

About methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate

methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate (PubChem CID 77101595) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
PubChem CID77101595
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Namemethyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(Br)cc1N)C(=O)OC
InChIInChI=1S/C13H16BrNO2S/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7,15H2,1-2H3
InChIKeyDHEFMSPYKCNVEO-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.63
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-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79532965
methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79134384
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
methyl 4-[(5-amino-2-pyridinyl)sulfanyl]-2-ethylbut-2-enoate
CID 77101481
methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77102151
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
CID 83145906
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate (CID 77101595) is methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate is CCC(=CCSc1ccc(Br)cc1N)C(=O)OC.
What is the InChIKey of methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate?
The InChIKey is DHEFMSPYKCNVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(14)8-11(12)15/h4-6,8H,3,7,15H2,1-2H3.
What are the key properties of methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate?
methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate has a molecular weight of 330.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate is sourced from PubChem (CID 77101595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).