2-ethyl-2-propan-2-ylsulfanylbutanoic acid

C9H18O2S — CID 61342372

IUPAC2-ethyl-2-propan-2-ylsulfanylbutanoic acid
SMILESCCC(CC)(SC(C)C)C(=O)O
InChIInChI=1S/C9H18O2S/c1-5-9(6-2,8(10)11)12-7(3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyZBMXYGWQEJCPKI-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.77
Rot. Bonds5

About 2-ethyl-2-propan-2-ylsulfanylbutanoic acid

2-ethyl-2-propan-2-ylsulfanylbutanoic acid (PubChem CID 61342372) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-ethyl-2-propan-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-propan-2-ylsulfanylbutanoic acid
PubChem CID61342372
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-ethyl-2-propan-2-ylsulfanylbutanoic acid
SMILESCCC(CC)(SC(C)C)C(=O)O
InChIInChI=1S/C9H18O2S/c1-5-9(6-2,8(10)11)12-7(3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyZBMXYGWQEJCPKI-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-propan-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-ethyl-2-propan-2-ylsulfanylbutanoic acid (CID 61342372) is 2-ethyl-2-propan-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-propan-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-ethyl-2-propan-2-ylsulfanylbutanoic acid is CCC(CC)(SC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-propan-2-ylsulfanylbutanoic acid?
The InChIKey is ZBMXYGWQEJCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-9(6-2,8(10)11)12-7(3)4/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2-ethyl-2-propan-2-ylsulfanylbutanoic acid?
2-ethyl-2-propan-2-ylsulfanylbutanoic acid has a molecular weight of 190.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-propan-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 61342372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).