2-ethylsulfanyl-3-methylbutanoic acid

C7H14O2S — CID 43188404

IUPAC2-ethylsulfanyl-3-methylbutanoic acid
SMILESCCSC(C(=O)O)C(C)C
InChIInChI=1S/C7H14O2S/c1-4-10-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyZKDBUJGDZNEGSV-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.85
Rot. Bonds4

About 2-ethylsulfanyl-3-methylbutanoic acid

2-ethylsulfanyl-3-methylbutanoic acid (PubChem CID 43188404) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-3-methylbutanoic acid
PubChem CID43188404
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-ethylsulfanyl-3-methylbutanoic acid
SMILESCCSC(C(=O)O)C(C)C
InChIInChI=1S/C7H14O2S/c1-4-10-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKeyZKDBUJGDZNEGSV-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-ethylsulfanyl-3-methylbutanoic acid (CID 43188404) is 2-ethylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-ethylsulfanyl-3-methylbutanoic acid is CCSC(C(=O)O)C(C)C.
What is the InChIKey of 2-ethylsulfanyl-3-methylbutanoic acid?
The InChIKey is ZKDBUJGDZNEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-10-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-ethylsulfanyl-3-methylbutanoic acid?
2-ethylsulfanyl-3-methylbutanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 43188404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).