(4-methylsulfanylphenyl)methyl prop-2-enoate

C11H12O2S — CID 171485836

IUPAC(4-methylsulfanylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(SC)cc1
InChIInChI=1S/C11H12O2S/c1-3-11(12)13-8-9-4-6-10(14-2)7-5-9/h3-7H,1,8H2,2H3
InChIKeyYPDKJWHDNPGODY-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.64
Rot. Bonds4

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

(4-methylsulfanylphenyl)methyl prop-2-enoate (PubChem CID 171485836) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl prop-2-enoate
PubChem CID171485836
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(4-methylsulfanylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(SC)cc1
InChIInChI=1S/C11H12O2S/c1-3-11(12)13-8-9-4-6-10(14-2)7-5-9/h3-7H,1,8H2,2H3
InChIKeyYPDKJWHDNPGODY-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.64
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

[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
CID 90058033
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
CID 22089953
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-[2-[methyl(trimethylsilyloxy)silyl]ethyl]phenyl]methyl prop-2-enoate
CID 173310321
(4-ethyl-2-hydroxyphenyl)methyl prop-2-enoate
CID 164806330
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl prop-2-enoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl prop-2-enoate (CID 171485836) is (4-methylsulfanylphenyl)methyl prop-2-enoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl prop-2-enoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl prop-2-enoate is C=CC(=O)OCc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl prop-2-enoate?
The InChIKey is YPDKJWHDNPGODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-11(12)13-8-9-4-6-10(14-2)7-5-9/h3-7H,1,8H2,2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl prop-2-enoate?
(4-methylsulfanylphenyl)methyl prop-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl prop-2-enoate is sourced from PubChem (CID 171485836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).