(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid

C11H12O2S — CID 12638022

IUPAC(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)Sc1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)14-9(2)7-11(12)13/h3-7H,1-2H3,(H,12,13)/b9-7+
InChIKeyWPXQIMOGPDKBQA-VQHVLOKHSA-N
MW208.28 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid

(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid (PubChem CID 12638022) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
PubChem CID12638022
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)Sc1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)14-9(2)7-11(12)13/h3-7H,1-2H3,(H,12,13)/b9-7+
InChIKeyWPXQIMOGPDKBQA-VQHVLOKHSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.08
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid?
The IUPAC name of (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid (CID 12638022) is (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid is C/C(=C\C(=O)O)Sc1cccc(C)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid?
The InChIKey is WPXQIMOGPDKBQA-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)14-9(2)7-11(12)13/h3-7H,1-2H3,(H,12,13)/b9-7+.
What are the key properties of (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid?
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid has a molecular weight of 208.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 12638022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).