2-(2-methylthian-3-ylidene)propanoic acid

C9H14O2S — CID 79951652

IUPAC2-(2-methylthian-3-ylidene)propanoic acid
SMILESCC(C(=O)O)=C1CCCSC1C
InChIInChI=1S/C9H14O2S/c1-6(9(10)11)8-4-3-5-12-7(8)2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDESUITYARUTYDT-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.30
Rot. Bonds1

About 2-(2-methylthian-3-ylidene)propanoic acid

2-(2-methylthian-3-ylidene)propanoic acid (PubChem CID 79951652) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-(2-methylthian-3-ylidene)propanoic acid.

Molecular Properties

Compound Name2-(2-methylthian-3-ylidene)propanoic acid
PubChem CID79951652
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name2-(2-methylthian-3-ylidene)propanoic acid
SMILESCC(C(=O)O)=C1CCCSC1C
InChIInChI=1S/C9H14O2S/c1-6(9(10)11)8-4-3-5-12-7(8)2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDESUITYARUTYDT-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.30
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-(2-methylthian-3-ylidene)propanoic acid?
The IUPAC name of 2-(2-methylthian-3-ylidene)propanoic acid (CID 79951652) is 2-(2-methylthian-3-ylidene)propanoic acid.
What is the SMILES notation for 2-(2-methylthian-3-ylidene)propanoic acid?
The canonical SMILES for 2-(2-methylthian-3-ylidene)propanoic acid is CC(C(=O)O)=C1CCCSC1C.
What is the InChIKey of 2-(2-methylthian-3-ylidene)propanoic acid?
The InChIKey is DESUITYARUTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-6(9(10)11)8-4-3-5-12-7(8)2/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methylthian-3-ylidene)propanoic acid?
2-(2-methylthian-3-ylidene)propanoic acid has a molecular weight of 186.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthian-3-ylidene)propanoic acid is sourced from PubChem (CID 79951652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).