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

C11H12O2S — CID 6624383

IUPACmethyl 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(SC)cc1
InChIInChI=1S/C11H12O2S/c1-13-11(12)8-5-9-3-6-10(14-2)7-4-9/h3-8H,1-2H3
InChIKeyHMJUVXXBPJIJET-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.59
Rot. Bonds3

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

methyl 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 6624383) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID6624383
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(SC)cc1
InChIInChI=1S/C11H12O2S/c1-13-11(12)8-5-9-3-6-10(14-2)7-4-9/h3-8H,1-2H3
InChIKeyHMJUVXXBPJIJET-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.59
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-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7741057
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953198

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 6624383) is methyl 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-methylsulfanylphenyl)prop-2-enoate is COC(=O)C=Cc1ccc(SC)cc1.
What is the InChIKey of methyl 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is HMJUVXXBPJIJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11(12)8-5-9-3-6-10(14-2)7-4-9/h3-8H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfanylphenyl)prop-2-enoate?
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 6624383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).