(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid

C7H10O4S — CID 122164864

IUPAC(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid
SMILESCSCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4-
InChIKeyFCGNCJNTFRMBQY-PLNGDYQASA-N
MW190.22 g/mol
LogP0.84
Rot. Bonds5

About (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid

(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid (PubChem CID 122164864) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid
PubChem CID122164864
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid
SMILESCSCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4-
InChIKeyFCGNCJNTFRMBQY-PLNGDYQASA-N
XLogP0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid (CID 122164864) is (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid is CSCC/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid?
The InChIKey is FCGNCJNTFRMBQY-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4-.
What are the key properties of (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid?
(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid has a molecular weight of 190.22 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid is sourced from PubChem (CID 122164864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).