2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid

C8H14O4S — CID 114899510

IUPAC2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(C)(CCSC)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(6(9)10,4-5-13-3)7(11)12-2/h4-5H2,1-3H3,(H,9,10)
InChIKeyIMAXKVPVHXXVJO-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.00
Rot. Bonds5

About 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid

2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid (PubChem CID 114899510) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid
PubChem CID114899510
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C(C)(CCSC)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(6(9)10,4-5-13-3)7(11)12-2/h4-5H2,1-3H3,(H,9,10)
InChIKeyIMAXKVPVHXXVJO-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid (CID 114899510) is 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid is COC(=O)C(C)(CCSC)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid?
The InChIKey is IMAXKVPVHXXVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-8(6(9)10,4-5-13-3)7(11)12-2/h4-5H2,1-3H3,(H,9,10).
What are the key properties of 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid?
2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methyl-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).