propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate

C14H15NO2S — CID 4806314

IUPACpropan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=C(C#N)C(=O)OC(C)C)cc1
InChIInChI=1S/C14H15NO2S/c1-10(2)17-14(16)12(9-15)8-11-4-6-13(18-3)7-5-11/h4-8,10H,1-3H3
InChIKeyHSNHHGZYMUVXHJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.27
Rot. Bonds4

About propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate

propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 4806314) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID4806314
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namepropan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=C(C#N)C(=O)OC(C)C)cc1
InChIInChI=1S/C14H15NO2S/c1-10(2)17-14(16)12(9-15)8-11-4-6-13(18-3)7-5-11/h4-8,10H,1-3H3
InChIKeyHSNHHGZYMUVXHJ-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880449
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 4806314) is propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(C=C(C#N)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is HSNHHGZYMUVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(2)17-14(16)12(9-15)8-11-4-6-13(18-3)7-5-11/h4-8,10H,1-3H3.
What are the key properties of propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate?
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 261.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 4806314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).