1-(4-methylsulfanylphenyl)ethyl prop-2-enoate

C12H14O2S — CID 156761876

IUPAC1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(SC)cc1
InChIInChI=1S/C12H14O2S/c1-4-12(13)14-9(2)10-5-7-11(15-3)8-6-10/h4-9H,1H2,2-3H3
InChIKeyRBRWISXTKLQADI-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate

1-(4-methylsulfanylphenyl)ethyl prop-2-enoate (PubChem CID 156761876) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
PubChem CID156761876
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(SC)cc1
InChIInChI=1S/C12H14O2S/c1-4-12(13)14-9(2)10-5-7-11(15-3)8-6-10/h4-9H,1H2,2-3H3
InChIKeyRBRWISXTKLQADI-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl prop-2-enoate
CID 175321764
1-[4-[4-(1-prop-2-enoyloxyethyl)phenoxy]carbonyloxyphenyl]ethyl prop-2-enoate
CID 139655481
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
1-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
CID 101050410
2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
CID 68545764
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
CID 118070006
[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
CID 156761872
1-(4-fluorophenyl)ethyl 2-diazoacetate
CID 175314451
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate?
The IUPAC name of 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate (CID 156761876) is 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate?
The canonical SMILES for 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate is C=CC(=O)OC(C)c1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate?
The InChIKey is RBRWISXTKLQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-12(13)14-9(2)10-5-7-11(15-3)8-6-10/h4-9H,1H2,2-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate?
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)ethyl prop-2-enoate is sourced from PubChem (CID 156761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).