2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid

C11H12O2S — CID 22398881

IUPAC2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C11H12O2S/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-6H,1,7H2,2H3,(H,12,13)
InChIKeyNHGXPRLMUAUBQT-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.59
Rot. Bonds4

About 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid

2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid (PubChem CID 22398881) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid
PubChem CID22398881
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C11H12O2S/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-6H,1,7H2,2H3,(H,12,13)
InChIKeyNHGXPRLMUAUBQT-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid (CID 22398881) is 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid is C=C(Cc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid?
The InChIKey is NHGXPRLMUAUBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-6H,1,7H2,2H3,(H,12,13).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid?
2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 22398881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).