2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid

C8H14O4S — CID 43617838

IUPAC2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C8H14O4S/c1-5(2)7(8(10)11)13-4-6(9)12-3/h5,7H,4H2,1-3H3,(H,10,11)
InChIKeyBFNCTNHFYLYBQW-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.00
Rot. Bonds5

About 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid

2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid (PubChem CID 43617838) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
PubChem CID43617838
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C8H14O4S/c1-5(2)7(8(10)11)13-4-6(9)12-3/h5,7H,4H2,1-3H3,(H,10,11)
InChIKeyBFNCTNHFYLYBQW-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

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Related Compounds

3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105353998
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354127
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353419
3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105354229
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid
CID 82182801
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353651
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353894

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid (CID 43617838) is 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid is COC(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is BFNCTNHFYLYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-5(2)7(8(10)11)13-4-6(9)12-3/h5,7H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid?
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic 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-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 43617838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).