2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid

C10H18O4S — CID 18434428

IUPAC2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid
SMILESCCC(CSCC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-8(10(12)13)5-15-6-9(11)14-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyAIKGWIKHDHGWAN-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.78
Rot. Bonds7

About 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid

2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid (PubChem CID 18434428) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid
PubChem CID18434428
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid
SMILESCCC(CSCC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-8(10(12)13)5-15-6-9(11)14-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyAIKGWIKHDHGWAN-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid?
The IUPAC name of 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid (CID 18434428) is 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid.
What is the SMILES notation for 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid?
The canonical SMILES for 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid is CCC(CSCC(=O)OC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid?
The InChIKey is AIKGWIKHDHGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-8(10(12)13)5-15-6-9(11)14-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid?
2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]butanoic acid is sourced from PubChem (CID 18434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).