methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate

C11H11N3O2S — CID 54530667

IUPACmethyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(SC)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O2S/c1-16-11(15)10(13-14-12)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyYWHJNIAFMIGSHV-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate

methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 54530667) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID54530667
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(SC)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O2S/c1-16-11(15)10(13-14-12)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyYWHJNIAFMIGSHV-UHFFFAOYSA-N
XLogP3.23
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895
methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate
CID 135358697
methyl (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoate
CID 134971768
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
CID 101033473
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 54530667) is methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate is COC(=O)C(=Cc1ccc(SC)cc1)N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is YWHJNIAFMIGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-11(15)10(13-14-12)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3.
What are the key properties of methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate?
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 249.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 54530667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).